Thursday, July 30, 2026

Faba Bean Varieties Response to Phosphorus Application on Yield and Yield Components at Kulumsa Area of Tiyo District, Arsi Zone, South-Eastern Ethiopia

Introduction

Faba bean (Vicia faba L.) is one of the major pulse crops grown in the highlands (1800 – 3000 m) of Ethiopia. The main faba bean global producers are China (1.65 Mt), Ethiopia (0.61 Mt), France (0.44 Mt), Egypt (0.29 Mt) and Australia (0.19 Mt) [1]. It is the third most important cool-season food legume after chickpea and field pea with concentrated in nine major agro-ecological regions: The Mediterranean Basin, the Nile Valley, Ethiopia, Central Asia, East Asia, Oceania, Latin America, Northern Europe, and North America [2]. In Ethiopia faba bean is grown largely by subsistence farmers, during the cool season [3]. In 2014/2015 cropping season, out of a total grain crop area, 12.41% (1,558,442.04 ha) was under pulses. From this area, faba bean took up 3.53% (about 443, 074.68 ha) of the grain crop area. In terms of production, pulse contributed 9.88% about 2.672 million tons of grain production. Among pulses, faba bean accounted for 31.4% (0.84 million tons). However, the productivity of the crops under smallholder farmers is not more than 1.89 tha-1 [4]. The low yields per hectare were associated with susceptibility of the crops to biotic and abiotic stresses [5]. Among the abiotic category, declining soil fertility and low pH are the most determinant for low productivity of the most crops [6]. The causes for severe deficiency of most of the major nutrients mainly, nitrogen and phosphorus in Ethiopian highlands are the huge loss of soil from agricultural land, which is estimated to be 137 tha-1 per year; approximately an annual loss of 10mm soil depth [7].

Annual nutrient deficit also estimated to be -41 kg N, -6 kg P and -26 kg K ha-1 [8]. Phosphorus is the second most plant growth limiting nutrient next to nitrogen despite being abundant in soil both as organic and inorganic forms. Many soil throughout the world are phosphorus deficient because low free phosphorus availability [9]. Phosphorus deficiency has also been shown to be the major yield limiting nutrients in the highlands of Ethiopia [10] particularly soils of many areas in highlands that receive high rainfall suffer from remarkable phosphorus deficiencies due to phosphorus fixation at low pH. Phosphorus is an important mineral nutrient to the growth and BNF of legumes and the requirement of phosphorus by faba bean is relatively high, which is in the range of 20-30 kg P ha-1 [11]. Phosphorus is needed in relatively large amounts by legumes; in addition to promoting growth of the host legume, it has specific roles in N2 fixation, nodule initiation, nodule number, growth and development [12]. It also plays a vital role in increasing legume yield through its effect on plant and also on fixation process by Rhizobium [13]. On the other hand, phosphorus deficiency reduces N2 fixation due to decreased nodule formation and reduced nodule sizes and finally affecting the yield and grain quality and quantity [14]. Therefore, the present study was conducted to determine optimum rates of phosphorous fertilizers for different varieties of faba bean under balanced fertilizer; to assess economic feasibility of P fertilizer for faba bean under balanced fertilizer in southeastern highlands of Ethiopia.

Materials and Methods

Area Descriptions

The experiment was carried out on farmers’ fields and research stations for three cropping seasons during 2017-2019 at Kulumsa area of Tiyo district in Arsi zone of Oromia, South-eastern Ethiopia. Geographically, the study sites were located between 080 00’ 464» to 080 01’ 544» N, and 0390 09’ 417» to 0390 10’ 840» E with an elevation ranging from 2222-2261 meters above sea level at Tiyo district. The average weather data recorded on the weather station at Kulumsa located near the study areas from the years 2017 - 2019 indicate that the total annual rainfall for Tiyo district were 718.3, 742.1 and 939.0 mm respectively, and the annual mean minimum and maximum daily air temperature for the consecutive years were (11.7, 11.9, 12.0 0C) and (24.3, 23.5, 24.1 0C) respectively.

Design and Treatments

The experiment was set in combined RCBD by varying levels of Phosphorus fertilizer (0, 10, 20, 30, 40 kg ha-1 and faba bean varieties with three replications. The size of each experimental gross plot was 2.6 m * 4 m (10.4 m2). The faba bean varieties used for the experiment were Gabalcho, Hachalu and Tumsa. Phosphorus fertilizer levels were applied as side banding at sowing time and the other agronomic practices were kept uniform for all treatments.

Soil Sampling and Analysis

Surface soil, 0 - 20 cm depth, were collected from the entire experimental field before planting and after harvesting. The soil was daily air dried and made fine by using mortar and pestle. The fined soil was passed through 2mm sieve and the soil pH, Available P, Total N and Organic matter were determined at Kulumsa Agricultural Soil Laboratory. Soil pH (H2O) was measured by using a pH meter in a 1:2.5 soil: water ratio. Soil organic carbon was estimated by the Walkley-Black wet oxidation method. Total nitrogen was determined by the micro-Kjeldahl digestion, distillation and titration method, and available P was determined using the standard Olsen extraction method. Accordingly, the soil analysis result before planting at farmers sites indicated that the pH value was 5.67 (moderate) [15], available phosphorus was 18.57 ppm, high [16], total N was 0.21 % (medium) and Organic matter was 5.13 % (medium) [17].

Yield Data Collection

Data of seedling density, tiller per plant, plant height, number of spike per 50cm, number of pods per plant, number of seeds per pod, grain yield, above ground biomass, and thousand seed grain weight were collected from each plot. Grain, above ground biomass and thousand seed grain weight were analyzed gravimetrically by using sensitive balance and recorded in units of gram.

Statistical Analysis

The ANOVA procedure of statistical analysis system [18] was used for performing the significance of differences in grain and above ground biomass yields. A post hoc separation of means was done by least significant difference (LSD) test after main effects was found significant at P < 0.05.

Economic Analysis

As farmers attempt to evaluate the economic benefits of shift in practice, partial budget analysis was done to identify the rewarding treatments. Yield from on-farm experimental plots was adjusted downward by 10 % i.e., 5 % for management difference and 5 % for plot size difference, to reflect the difference between the experimental yield and the yield that farmers could expect from the same treatment. Average market grain price of faba bean ETB 15.00, and farm-gate price of phosphorus fertilizer ETB 15.00 kg-1 were used.

Results and Discussions

Soil Analysis Results

Table 1: Effect of fertilizer levels on soil chemical properties after harvesting faba bean at Kulumsa area in Tiyo district.

Note: **, *** = significant at p < 0.01, and p < 0.001; NS = Not Significant.

Yield Results of Faba Bean Varieties on Application of Phosphorus Fertilizer Level

Agronomic maximum grain and above ground biomass yield (5197 and 11652 kg ha-1) in 2018 and minimum (2743 and 6989 kg ha-1) in 2017 and 2019 cropping seasons were obtained, respectively, up on the application of phosphorus fertilizer rates. In terms of variety, the grain and above ground biomass yield were not significantly different. Numerically superior grain and above ground biomass yield (3934 and 9231 kg ha-1) were obtained from the application of 40 kg ha-1 phosphorus fertilizer, respectively (Table 2). The highest harvest index and thousand seed weight (47.4 % and 759.6 g) in 2018 and minimum (33.9 % and 616.2 g) in 2017 cropping seasons were obtained with the application of phosphorus fertilizer rates, respectively. In terms of variety, significant value of harvest index and thousand seed weight (42.8 % and 730.9 g) were obtained from Hachalu and Gabalcho. The value of harvest index and thousand seed were not significantly affected with the application of phosphorus fertilizer rates (Table 3).

Table 2: Grain (GY), above ground biomass (BY) yields, Harvest index (HI) and thousand seed weight (TKW) analysis results on effect of phosphorus fertilizer for faba bean varieties at Kulumsa area in Tiyo district.

Table 3: Partial budget analysis on effect of phosphorus fertilizer for faba bean at Kulumsa area of Tiyo district.

Note: D =Dominated, Phosphorus fertilizer price = 15.00 ETB kg-1, faba bean grain price = 15.00 ETB kg-1.

Partial Budget Analysis

The maximum net economic return of 54148.9ETB ha-1 was obtained from the application of 40 kg ha-1 phosphorus fertilizer rate. Accordingly, treatments with no application of phosphorus fertilizer could be economically feasible for faba bean production and be recommended in the area and similar agro-ecologies (Table 3).

Conclusion and Recommendations

The soil analysis result of experimental sites collected after harvest showed that, effect of faba bean varieties were significant (p < 0.01 and p < 0.001) on pH, total N, and organic carbon soil contents of experimental sites. Analysis of variance revealed that application of P fertilizer levels had significant (p < 0.01 and p < 0.001) effect on pH, available P and organic carbon, but not significantly (p <0.05) affected total N for samples taken from experimental sites. Results indicated that the variety by P fertilizer level interaction (VxP) effect was significant (p < 0.01 and p < 0.001) on pH, available P, total N and organic carbon soil contents at Kulumsa area in Tiyo district. The maximum grain and above ground biomass yield (5197 and 11652 kg ha-1) in 2018 and minimum (2743 and 6989 kg ha-1) in 2017 and 2019 cropping seasons were obtained, respectively, up on the application of phosphorus fertilizer rates. In terms of variety, the grain and above ground biomass yield were not significantly different. Numerically superior grain and above ground biomass yield (3934 and 9231 kg ha-1) were obtained from the application of 40 kg ha-1 phosphorus fertilizer, respectively. The highest net economic return of 54148.9ETB ha-1 was obtained from the application of 40 kg ha-1 phosphorus fertilizer level. Generally, treatments with no application of phosphorus fertilizer could be economically preferable for faba bean production for the present study which could require further research study in the area and similar agro-ecologies.

BJSTRAngelaRoy

Awareness and Attitudes to COVID-19 Vaccines: A Cross-Sectional Study

Introduction

The virus SARS-CoV-2 is genetically related to the previous generation of coronaviruses causing the SARS epidemic in 2003 [1]. The challenges created by COVID-19 have affected the wellbeing of all individuals in all communities irrespective of rich-poor, literate illiterate, rural-urban directly or indirectly [2-4]. Preventive measures such as physical distancing, avoiding social gatherings, enforcing masks as mandatory, hand sanitizing, and many others have become a daily routine from the beginning of national-wide lockdown. How- ever, the impact of the second wave has brought the importance of vaccination to the fore [5]. Since the emergence of a new epidemic, the whole human community anticipated effective pharmaceutical management either as medication or vaccine. Globally, more than 15 vaccines have been approved, and many have yet to prove their efficacy in trials. Despite the Government efforts, the hesitancy towards vaccines by the general public is concerning [6-7].

In general, vaccine preparation requires many years, while the fast-tracking of the vaccines against COVID-19 raised concerns among the public regarding vaccine safety and efficacy. The theory of planned behavior suggests that every per- son with particular behavior in taking the COVID-19 vaccine would be influenced by major factors such as an individual’s attitude towards a vaccine and perceived behavioral control regarding taking the vaccine [5]. Vaccines have been the most effective and reliable public health intervention for decades, saving millions of people from deadly infectious diseases [8]. Vaccination is one of the most effective ways to help reduce and eliminate viral infection and its spread [9]. Since the beginning of the Universal Immunization Program (UIP) [6]. Even the best vaccine against any infection may go unfruitful if it is less used or unused [9].

Therefore, the aim of this study was to investigate the acceptance of COVID-19 vaccines and their determinants, as well as public perceptions of these vaccines in Sindh population. General participants from Sindh were surveyed on the acceptability of COVID-19 vaccines using a cross-sectional and self-administered questionnaire.

Materials and Methods

The aim of the cross-sectional study is to assess the possibility of evaluating the levels of healthiness literateness assistances about vaccination in the Sindh general population; through a questionnaire from October to December 2021 a total of 500 participants shall complete the survey. The attitudes towards COVID-19 vaccination were collected via questionnaire and analyzed using descriptive and inferential statistics. The questionnaire were prepared, distributed, and collected by ‘based surveys and shared through other services. The sampling approach was convenient and nonprobability. Participants were given complete freedom to complete the survey and were encouraged to forward and share it with others. On the first page, participants were given information on the survey’s rationale and scope, which included gathering perceptions as well as methods and abilities for collecting, understanding, and using information about vaccination, including possible COVID-19 vaccines. They were assured that moving on to the second page of the survey and filling out the questionnaire meant they had given their consent.

Statistical Analysis

Statistical analysis was performed by using SPSS (version 20, SPSS, Chicago, IL, USA).

Results

Figure 1: Demographic Profile of General Population.

Figure 2: Health Profile of General Population.

Figure 3: Attitude of Participants towards COVID-19 Vaccination.

The sample size consisted of 500. More than half of the participants were female. Comorbidities were reported in the general population (Figures 1 & 2). Many participants had a neutral to positive attitude, and very few had a negative attitude towards COVID-19 vaccination (Figure 3); COVID-19 vaccination and mortality among friends and relatives were significantly associated with their attitude towards COVID-19 vaccination. However, participant occupation and number of family members were significantly associated with their attitude towards COVID-19 vaccination. It was also noted that the presence of comorbidity and hospitalization history was not associated with participants’ attitudes from the general population (Figure 4). Almost one-third of participants strongly agreed regarding the safety and efficacy of COVID-19 vaccination. Furthermore, more than half of the participants strongly agreed that the pharmaceutical companies’ rules and regulations in manufacturing the COVID-19 vaccination as per the government norms. However, only about a third of participants agreed to advise their relatives and friends to take the COVID-19 vaccination. Furthermore, less than a third of reported neutral behavior towards the effectiveness of COVID-19 vaccination in preventing virus mutation, while a majority of participants demonstrated a neutral attitude towards the side effects of COVID-19 vaccination on their pre-existing disease conditions (Figure 4).

Figure 4: Attitudes regarding COVID-19 Vaccination.

Discussion

In this cross-sectional study, most participants had a neutral attitude towards COVID-19 vaccination in the general population. The present study findings suggest that the general population shows some hesitancy to-wards the COVID-19 vaccination drive. A global survey study involving 13,426 participants from 19 countries targeting the acceptance of COVID 19 vaccinations in the general population reported China with the highest (88.6%) and lowest (54.8%) in Russia [10]. Moreover, middle-income countries, such as Brazil and South Africa, also show positive public acceptance [11]. How- ever, vaccine acceptance is more or less in harmony with the initial planning in developing countries [12] An Ethiopian study reported that one-fourth of participants (24.2%) had a positive attitude towards COVID-19 vaccination, and around (40.8%) respondents were aware of COVID-19 vaccination [13]. A similar study from Jordan revealed that less than half (37.4%) of respondents showed a positive attitude towards COVID-19 vaccination, and around (26.3%) of respondents are still unsure about vaccination.

The main concern of the general public refused to take vaccination fearing of side-effects of newly launched vaccines against COVID-19 but agreed to take after the licensing of pharmaceutical companies with the proper establishment of favorable effects of vaccines [14]. A study from Bangladesh revealed that more than half (74.5%) of the general population showed a positive attitude towards COVID-19 vaccination with a mean attitude score of 9.34 (2.39), and quite a few (8.5%) still showed some amount of hesitancy towards vaccination. It was more amongst the geriatric population, low literacy level, comorbidities, and less confidence in its healthcare system [15]. In the United Kingdom, it was found that only a few respondents exhibited high levels of uncertainty about vaccines and had a negative attitude towards COVID-19 vaccination, it was seen higher among individuals from ethnic groups, education level, monthly income, and poor knowledge regarding the high level of mutation of this deadly disease among the general population [16].

Another study from Malta reported that half of the participants had a positive attitude towards COVID-19 vaccination and were willing to take the vaccination. Vaccine hesitancy was a major setback in public opinion as one-third of participants were still in a dilemma towards vaccination, and some of them were not in favor of COVID-19 vaccination, and they refused to take it even after robust safety trials [5] The result was incongruent with the study done on the general population of Pakistan and found that most of the respondents showed a positive attitude towards vaccination and are willing for COVID-19 vaccination as soon as their chance will come and agreed to recommend their family and friends [17]. The present study results also suggested no relation of demographic variables with attitude scores. However, there is a significant association of the history of COVID-19 positive status in family and friends. Another study showed that participants more than 45 years of age and socio-economic status were significantly associated with attitude scores.

The willingness to pay for the vaccine was also significantly positively associated with socio-economic status, and the willingness to recommend the vaccine to family and friends was found to be significantly associated with place of residence [17]. A study done in Kuwait showed a significant association of gender with attitude scores as the male population was more willing to accept a COVID-19 vaccine than females and participants who previously received an influenza vaccine were more likely to accept a COVID-19 vaccine. In contrast, participants who were suffering from comorbidities were less willing to accept vaccination [18]. During the initial stages of the pandemic, the rural areas were the least affected compared to urban sectors. However, in the second wave, there was a significant rise in rural areas. The fundamental evidence for concern on vaccine drive is logistical constraints such as poor infrastructure, unskilled workers, and the lack of resources [19].

The survey was conducted when vaccination phase II started in the general population aged above 45 years; resulting uncertainty was more prevalent younger age groups. The vaccine motivation campaign was not active during the data collection period affecting the study findings. The current study’s recommendations suggest that a community-focused approach is required to deal with people’s mentality and mindset. Furthermore, the findings recommend interventional studies compared to rural and urban to attain more accuracy in the results.

Conclusion

The COVID-19 pandemic was, in some aspects, the worst pandemic in history, causing substantial mortality and morbidity rates, but the introduction of the COVID-19 vaccine offered a ray of hope for a better future. Negative attitudes towards vaccination and hesitancy or unwillingness regarding vaccination are the major concerns that need to be addressed. People in Pakistan currently have mainly neutral attitude regarding vaccination, requiring more authentic, reliable, and adequate information to assist them in decision-making. Positive attitudes and perceived usefulness of vaccination in the general population is crucial for a successful vaccination plan and prevention of new epidemics waves in the future.

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Wednesday, July 29, 2026

Synthesis of a Coordination Polymer of Cu (II), FTIR Spectrum, Single- Crystal X-Ray Crystallography, HOMO – LUMO Analysis, MEP and Biological Investigation In Vitro and Molecular Docking

Introduction

Metal-organic polymers are one of the most interesting materials [1]. These compounds have different properties and can be applied as a catalyst in coupling reactions [2], pollution control [3], and anionic polyelectrolyte hydrogels [4]. Polymers supported metals are a significant group of polymers that consist of the coordination of polymeric ligands with transition metal ions [5]. Nowadays, the polymer-supported metal is synthesized with modified structures as various monomers and variant properties [6]. This modified polymer as a ligand has high chemical stability due to its different properties and interesting behavior and is very important for the composition of metal ions. These compounds with hydrophilic properties were investigated in a polymer containing immunodiastates [7]. Polymer-copper (II) complex was studied as a catalyzed conversion of aldehydes to primary amides [8]. These polymers have been applied with various metals such as poly (maleic acid) poly metal complexes with transition metals just as Cu (II), Co (II), Ni (II), and Zn (II) [9]. It is attributed to the formation of stable mononuclear copper (II) complexes with hydroxyl groups of Poly (acrylic acid) is also studied [10,11]. Poly [4-Imino (N-4- ethyl benzoate) benzene p-styrenesulphonate] and the ability of the polymer to release the drug have been investigated [12]. These results prompted us to synthesize and evaluate (1) in a new method. In our previous research, we reported 4-acetylaminobenzene -p-styrene sulphonate and its polymer as a prodrug in controlled release technique [13] and polymer-supported amino acid for alkylation of arenes [14]. On the other hand, metal complexes have special properties such as antimicrobial effects and biological activity [15,16]. Copper is a necessary element in the human body that is a noticed cofactor for many enzymes and extracellular proteins. The deficiency of copper ions in the human body has an effect on the production of white blood cells. In adult humans, the net absorption of dietary copper is approximately 1 mg/d [17]. Copper has long been known to have antimicrobial activity and is used in water drinking refineries. In 2008, it has been recognized by the US Environmental Protection Agency as the first metallic antimicrobial agent. Antimicrobial applications of copper have been reported [18]. Recently, the synthesis of metal-based drugs has been considered. Then, studying the interaction of metal complexes and HSA is very attractive for researchers. In this work, we investigated the interaction of monomeric (1) with HSA and 2JVU using molecular docking methods to evaluate the medicinal properties of this compound as a biocompatible material and an antibacterial agent.

Experimental

Material and Methods

Pyridine-2, 6-dicarboxylic acid, NaOH, Cu (NO3)2⋅3H2O were obtained from commercial sources and used as received. The water was distilled and deionized. Elemental analyses (C, H, and N) were measured on Perkin-Elmer 2400 II elemental analyzer. The FT-IR spectrum was measured as KBr discs in the region of 4000-400 cm-1 on a Jasco FT/IR-430 spectrometer. Crystallography data and structure refinement of (1) were collected on a STOE-IPDS 2T diffractometer equipped with a graphite monochromator and Mo Kα radiation (λ=0.71069 Å)

Preparation of [Cu (dipic) (H2O)2]n (1)

dipic is an abbreviation pyridine-2, 6-dicarboxylic acid (0.084 g, 0.5 mmol) was deprotonated using the aqueous solution (5 mL) of NaOH (0.04 g, 1 mmol) and stirred for 20 min, at room temperature. A high-density ultrasonic probe with a power of 80 W was immersed directly into the above solution. Then, an aqueous solution of Cu (NO3)2⋅3H2O (0. 121 g, 0.5 mmol) was added dropwise to this solution. The product was sonicated for 30 min at room temperature. After the solution was slowly evaporated and blue crystals of 1, was appeared. This mixture was filtered and washed with ethanol (3 × 10 mL). This crystal was dried in the air. Then, Single crystals for X-ray crystallography were obtained (Yield 3.72 g, 54.0%). IR (KBr, Cm-1): 3595(νH2Oas), 3080(νCH),3058(νCH), 1682(νC=O), 1588(νC=O), 1574(σH2O), 1304(νΦ + δCH), 1241(νPh), 1122(νPh), 1117(δCH + δ Ph), 1113( δ Ph + δCH), 1044(δCH + δ Ph ), 1003(δCH + δ Ph ), 991(δCH + δ Ph ), 924(γCH), Elemental analysis Calcd (%) for (1), C7H7CuNO6: C, 31.72; H, 2.64; N, 5.72. Found: C, 31.64; H, 2.70; N, 5.65. Other methods are described in Ref [19].

Computational Details

The monomer of (1) was calculated using Gaussian 09 software [20]. The computation including geometry optimization (optfreq), MEP, FT-IR spectrum, and HOMO – LUMO analysis were applied using B3LYP/6-311G (2d, 2p) [21]. A modeling and docking tool was performed to predict the activity of the monomer [22]. As mentioned before, the monomer of (1) as a compound was optimized by using the B3LYP method 6-311G (2d, 2 p) basis set and prepared for docking. The structure of Escherichia Coli and HAS (human serum albumin) were obtained from Protein Data Bank, respectively, (PDB ID: 2jvu, 1AO6). Auto Dock software is a new tool to get an insight into ligand-receptor interaction and screen molecules for the binding affinities against a receptor. These molecular docking computations were performed on Auto Dock software. The most popular algorithm, the Lamarckian Genetic Algorithm (LGA), in Auto Dock for this docking was employed [23,24].

Antibacterial Assays

The minimal inhibitory concentration (MIC) is determined by preparing solutions of the chemical in vitro at increasing concentrations, incubating the solutions with separate batches of cultured bacteria, and measuring the results using agar dilution. It is used to measure the Minimum Inhibitory Concentration [MIC] of an antimicrobial agent, which is the lowest concentration of antimicrobial agent which will prevent the growth of microbes. The MIC of the (1) as an antibacterial agent against Escherichia coli will be reported in the next section. The (1) was tested for its antibacterial activity Escherichia coli as Gram-negative bacteria by the disk diffusion method [25].

Preparation of Nutrient-Agar Medium

For this work, 3.80 g of Nutrient-Agar (NA) medium was dissolved in 100 mL of distilled water. This solution was sterilized at 120 °C for 20 min in an autoclave. Then, 20 mL of this solution was solidified in a Petri plate.

Result and Discussion

Synthesis and Characterization

The synthetic route for the preparation of (1), as explained in the experimental section, is schematically represented in Scheme 1.

Molecular Structural

The calculated optimized geometry of monomer (opt-freq) using B3LYP/6-311G (2d, 2p) of monomer and crystal structure are shown in Figure 1.

Spectroscopic Characterization of (1)

The experimental FT- IR of (1) is reported in the experimental section (Figure 2). The C–H stretching frequencies of aromatic can be observed in the range of 3100–3000 cm-1 is shown at 3106 cm- 1. The C= C stretching vibration in the range of 1650-1430 cm-1 and the C–H bending bands have appeared in the regions 1275-1000 cm-1 (in-plane C-H bend) and 900-690 cm-1 (out-of-plane C-H bend). In the following discussion.

Molecular Electrostatic Potential

Predicting electrophilic and nucleophilic attacks for biological interactions by using MEP (Molecular electrostatic potential) as an important tool was shown [26,27]. The geometry of dipic (pyridine-2, 6-dicarboxylic acid) and monomer of (1) were optimized using the B3LYP method 6-311G (2d, 2p). As in Figure 3 can be observed, the different colors are indicated different values of the electrophilic and nucleophilic potential. Red< orange < yellow < green< blue. The blue illustrates the strongest attraction, and this area (positive area) is located around CH groups. The negative area (red color) is related to C=O and O-H groups over the electronegative oxygen atoms. These regions of negative potential are associated with the lone pair of electronegative atoms. The nitrogen of pyridine and oxygen of hydroxyl anion is coordinated to Cu and lead to form (1).

Scheme 1: The reaction involving synthesis of (1).

Figure 1: Calculated optimized geometry of monomer (in the left) and its Crystal structure (in the right).

Figure 2: The experimental FT-IR spectra of (1) (bottom) and theoretical FT-IR spectra of the monomer (top).

Figure 3: MEP plot dipic (in the left) and monomer of (1) (in the right).

Frontier Molecular Orbital Analysis

Analyzing the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) is important in a molecule as a compound. Soft systems are large and highly polarizable, while hard systems are relatively small and much less polarizable. For the comprehension of various aspects of drug design and their properties, several new chemical reactivity descriptors have been proposed [28]. The LUMO energy explains the ability to accept an electron and the HOMO energy is related to the ability to donate an electron. Both the HOMO and the LUMO, play a significant role in the electrical properties and chemical activities in the compound [29,30]. The HOMO and the LUMO orbital energy are important parameters to predict the chemical properties of a compound. The HOMO and the LUMO orbital energy of dipic (2) and an aqueous solution of [Cu (dipic) (H2O)2] (3) are calculated at the B3LYP method 6-311G (2d, 2p) basis set. The energy values (2) and (3) are, EHOMO-1 = -0.107 and -0.155 EHOMO = - 0.369 and -0.265 eV, respectively. The energy difference (gap) between the HOMO and the LUMO is 5.796 and 3.468 eV, for (2) and (3), respectively. These energies of HOMO and the LUMO orbitals of compounds are negative showing that these compounds are stable and do not decompose spontaneously into their elements. According to Parr, et al. [31]. A molecule with a high energy gap is less polarizable and is termed a hard molecule. The softness (strongly polarizable) can be explained by the deformation of electron cloud and polarization of chemical systems during the chemical process. By using the HOMO and the LUMO orbital energies, the ionization energy and electron affinity can be calculated as: I = - EHOMO =0.107 and 0.155 eV for (2) and (3), respectively, and A = - ELUMO = 5.796 and 3.468eV for (2) and (3), respectively. The global hardness η and chemical potential μ are given by using the relation η = 2.898 and 1.734 eV and μ =5.502 and 5.483 eV global electrophilicity = μ 2/2 η = 5.226 and 8.668 eV for (2) and (3), respectively. The atomic orbital components of the frontier molecular orbital are shown in Figures 4 & 5.

Figure 4: HOMO and LUMO plots of Pyridine-2, 6-dicarboxylic acid (2).

Figure 5: HOMO and LUMO plots of the monomer (3).

The Disk Diffusion Method

A microbial suspension (1 mL) of Escherichia coli was spread over the surface of an agar plate, which was incubated for 24 h at 37°C in an autoclave. Inhibitory zone values (diameter of inhibition) from disk diffusion tests and growth inhibition ring for cu complex were reported in Table 1 and Figure 6.

Table 1: Inhibitory zone values (diameter of inhibition) from disk diffusion tests.

Figure 6: The growth inhibition ring observed for ligand in E. coli.

Molecular Docking Studies

Figure 7: Left) View of the HSA binding site for (1) and its selected cluster. Right) View of the 2JVU binding site for (1) and its selected cluster.

The study of molecular docking is a significant tool for the prediction of the ligand-receptor interactions [32] and was performed to indicate the HSA and 2JVU-binding site for the cu complex. The crystal structures of HSA and Escherichia coli (PDB ID: 1AO6, 2JVU) were taken from the Protein Data Bank, respectively. These crystals were prepared for the docking system. Flexible ligand docking was carried out by Auto Dock 4.2.5.1 molecular docking program using the implemented empirical free energy function and the Lamarckian Genetic Algorithm. We decided to show this compound has an antimicrobial property in the human body. The cu complex as a ligand was prepared for docking by using the B3LYP method 6-311G (2p, 2d) basis set. In the first step, the docking of the cu complex with 1AO6 and 2JVU, a blind docking with 126 lattice points along X, Y, and Z axes was performed to find the binding site of the complex on these crystals with a grid point spacing of 0.375 Å, to allow the complex to rotate freely. In the next step, the second docking was performed using a cubic box with 60×60×60 Å dimensions. Among the docked conformations, the best-scored conformation predicted by the Auto Dock scoring function was visualized for complex-HSA and complex-2JVU interactions in Auto Dock software. The resulting docking for the obtained molecular docking in which the Cu complex binds into HSA and 2JVU, as a receptor is illustrated in Figure 7. The HSA creates one hydrogen bond with the (1), which includes LYS436. The 2JVU forms one hydrogen bond, which is UNK1. There are hydrophobic contacts between Cu complex with HSA (VAL 455, ALA194, LYS190, ALA191, ASP187, LYS436, LYS432, TYR452, ASN429) and 2JVU (TYR87, PHE50, GLN18, THR72, VAL21, TYR23, SER19, GLN22, GLY20), respectively. The binding free energies (ΔG°) of -6.55and -5.94 kcal mol-1 were predicted for HSA and 2JVU in the best conformation of the ligand.

Conclusion

We report that (1) as a new polymer-supported metal has been synthesized for the first time from the reaction of Pyridine-2, 6-dicarboxylic acid, and Cu (NO3)2⋅3H2O solution under ultrasonic irradiation in the mild condition. (1) was confirmed using FTIR spectrum and single-crystal X-ray crystallography. Molecular electrostatic potential and frontier molecular orbital analysis were indicated polymer-supported cu due to special property that can be designed for a new drug. This study leads us to the conclusion that this polymer has antibacterial properties. These results of biological research confirmed that (1) can be used to design and synthesize new based-drug materials.

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