Objective The study aimed to synthesize and characterize pyrimidine-linked benzimidazole hybrids, define their antimicrobial and antifungal activities in vitro , and determine their ability to inhibit the main protease and spike glycoprotein of SARS-CoV-2. Methods The ability of the synthesized compounds to inhibit the main protease and spike glycoprotein inhibitory of SARS-CoV-2 was investigated by assessing their mode of binding to the allosteric site of the enzyme using molecular docking. The structures of pyrimidine-linked benzimidazole derivatives synthesized with microwave assistance were confirmed by spectral analysis. Antibacterial and antifungal activities were determined by broth dilution. Results Gram-negative bateria ( Escherichia coli and Pseudomonas aeruginosa ) were more sensitive than gram-positive bateria ( Staphylococcus aureus and Streptococcus pyogenes ) to the derivatives. Candida albicans was sensitive to the derivatives at a minimal inhibitory concentration (MIC) of 250 μg/mL. The novel derivatives had better binding affinity (kcal/mol) than nelfinavir, lopinavir, ivermectin, remdesivir, and favipiravir, which are under investigation as treatment for SARS-CoV-2 infection. Compounds 2c, 2e, and 2g formed four hydrogen bonds with the active cavity of the main protease. Many derivatives had good binding affinity for the RBD of the of SARS-CoV-2 spike glycoprotein with the formation of up to four hydrogen bonds. Conclusion We synthesized novel pyrimidine-linked benzi-midazole derivatives that were potent antimicrobial agents with ability to inhibit the SARS-CoV-2 spike glycoprotein. Understanding the pharmacophore features of the main protease and spike glycoprotein offers much scope for the development of more potent agents. We plan to optimize the properties of the derivatives using models in vivo and in vitro so that they will serve as more effective therapeutic options against bacterial and SARS-CoV-2 infections.
Agricultural sector faces the challenge to produce more food with less water by increasing crop water productivity. As such, the question of improving the present level of crop water productivity in general and for irrigation in particular assumes a great significance in perspective water resource planning. This study was undertaken to improve water productivity, i.e., 'more crop per drop.' In this study response of cabbage to different irrigation schedules under mulch and non-mulch condition using calibrated AquaCrop model was evaluated. AquaCrop is a crop model that simulates yield response to water developed by FAO and is appropriate to consider effects where water is the limiting factor for crop production. AquaCrop was calibrated for cabbage (Brassica oleracea var. capitata), a leafy vegetable. Simulations were carried out for the period November 27, 2013, to February 19, 2014 with T 1 , T 2 , T 3 (treatments irrigation scheduling at 50 % moisture depletion of available water capacity under black, silver, and no polyethylene mulch with drip irrigation) and T 4 , T 5 , T 6 (irrigation scheduling at 100 % evapotranspiration under black, silver, and no polyethylene mulch with drip irrigation). The model provided excellent simulation of canopy and yield. The harvest index was observed as 80 % for cabbage. Formulated Schedule with S 1 , S 2 , S 3 , S 4 , and S 5 (irrigation schedule at 110, 90, 80, 70, and 60 % ET c ) and S 6 , S 7 , S 8 , S 9 , and S 10 (mulch ? Irrigation schedule at 110, 90, 80, 70 and 60 % ET c ). S 8 saved 25.19 % water with only 4.63 % reduction in the yield of cabbage head compared to control and resulted in water use efficiency as 6.05 kg m -3 . Thus S 8 is recommended to be used for cabbage production, to water productivity.
<p class="Abstract">The methanolic extract of <em>Alysicarpus </em>vaginalis was selected for fractionation due to its known reported biological activity. The four fractions were separated and subjected for<em> in vitro</em> antimitotic and anti-proliferative assays along with anti-cancer activity on two human cancers cell lines (SK-MEL-2 and Hep-G2). The antimicrobial potential of fractions had been evaluated against bacteria and fungi. From all fractions, acetone and n-butanol fractions were effective against the cell lines. They show strong inhibitory action with mitotic index 6.2 and 8.4 mg/mL and IC<sub>50 </sub>values of anti-proliferative assay in between 19.7 to 14.2 mg/mL respectively, which was found to be comparable to the standard methothrexate 5.9 mg/mL and 13.2 mg/mL respectively. In antimicrobial activity, the zone of inhibition had been observed in the range of 12-27 mm and MIC value was found in the range of 0.2-0.1 mg/mL. The acetone fraction was found to be most active against fungi, and<em> E. coli</em> whereas chloroform and n-butanol fractions were more effective against <em>S. aureus</em> and <em>B. </em>subtilis. The phytochemical characterization by HPLC analysis indicated the presence of important polyphenolic and steroidal compounds.</p>
Aceclofenac, a nonsteroidal anti-inflammatory drug, has a propensity to cause gastric ulcers, while zinc ions are known to possess anti-ulcer and anti-inflammatory activities. With a view to reduce the gastroenteropathies associated with aceclofenac, its zinc complex was prepared and characterized using spectroscopy and differential scanning calorimetry. In vitro hydrolysis study showed that zinc complex of aceclofenac is more stable in HCl buffer (pH 1.2) than in phosphate buffer (pH 7.4) indicating the stability of the complex in stomach. In silico testing of the aceclofenac and its complex using PASS (Prediction of activity spectra of substances) software revealed that the complex might possess antiinflammatory activity which was confirmed by carrageenan-induced rat paw edema test. It has been found that antiinflammatory activity of this complex is comparable with that of parent drug along with reduction in ulcer index. Thus, the use of complex is suggested to be more preferable than aceclofenac alone.
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