01973nas a2200241 4500008004100000245013700041210006900178260001500247300001200262490000700274520116100281653001901442653002801461653001201489653001901501653002501520100003401545700003701579700001901616700003101635700002601666856003901692 2019 eng d00aMolecular Docking Studies of Phytochemicals from Leucas aspera Targeting Escherichia coli and Bacillus subtilis Subcellular Proteins0 aMolecular Docking Studies of Phytochemicals from Leucas aspera T cMarch 2019 a278-2850 v113 a

Objective: Bacterial subcellular proteins play a vital role in cell division, pilus assembly and virulence. In addition, such proteins were perceived as potential antimicrobial targets. Therefore, in this article we attempt to screen for potential phytochemicals that can target those subcellular proteins. Methods: A computational screening for phytochemicals from Leucas aspera with better bioavailability followed by molecular docking studies for better understanding of interaction between phytochemical and target proteins. Results: erythro-2-(4-allyl-2,6- dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl) propan-1-ol and Leucasperone B from Leucas aspera possess great binding affinity (> -100 kcal/mol) towards one or more bacterial subcellular protein targets and possess bioavailability. Conclusion: Based on the docking result we claim that erythro-2-(4-allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl) propan-1-ol and Leucasperone B could serve as an effective antimicrobial compounds to treat bacterial infections.

10aAntimicrobials10aComputational screening10aDocking10aPhytochemicals10aSubcellular proteins1 aSharavanan, Vivek, Jagadeesan1 aSivaramakrishnan, Muthusaravanan1 aKothandan, Ram1 aMuthusamy, Shanmugaprakash1 aKandaswamy, Kumaravel uhttps://www.phcogj.com/article/827