ABSTRACT

The current investigation was aimed at in silico studies of selected phytoconstituents in the peels of Citrus sinensis and leaves of Piper betle to examine their antimicrobial activity. In this study, a total of 52 phytoconstituents were selected and Clotrimazole was used as standard in assessing the antimicrobial activity. Primarily drug like properties and bioactivity score was calculated and then the compounds were subjected to ADMET studies. Further the molecular docking studies was performed to ascertain the binding fitness score using SWISSDOCK software towards Dihydrofolate reductase (DHFR) and DNA gyrase proteins. The results of the in silico screening reveals that the phytoconstituents exhibited prominent binding interactions with the selected proteins. Upon comparison with others Myricetin and 1,8 Cineole showed the strongest binding interactions with both DHFR and DNA gyrase respectively. Hence, the current exploration suggests that these phytoconstituents may furnish as leads in the development of antimicrobial agents. Keywords: Citrus sinensis, Piper betle, Docking, Dihydrofolate reductase, DNA Gyrase, Antimicrobial
Publication date: 15/10/2023

https://ijbpas.com/pdf/2023/October/MS_IJBPAS_2023_OCTOBER_SPCL_1044.pdf

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https://doi.org/10.31032/IJBPAS/2023/12.10.1044