Vegetos
(An International Journal of Plant Research & Biotechnology)
Virtual screening of potential orally active anti-bacterial compounds of finger millet
Jha Raushan Kumar, Shukla Adarsh Kumar, Kumari Anita, Kumar Ashwani
Research Articles | Published: 17 October, 2024
First Page: 1237
Last Page: 1248
Views: 1473
Keywords: ADMET profiling, Bioactive compounds, Finger millet, n In-silico investigation, Molecular docking
Abstract
Investigation of orally active anti-bacterial compounds of finger millet-based foodstuff that has antagonistic behavior with deadly pathogens was carried out. The molecular descriptors of selected bioactive compounds were retrieved and then furcated into an orally active and non-orally active lead candidate. Further, molecular docking was performed to reveal the interaction between the target proteins of Serratia marcescens, Pseudomonas aeruginosa, Staphylococcus aureus, and Proteus mirabilis and obtained the profile of their ADMET activity. Out of selected 20 bioactive compounds of finger millet, 13 compounds were categorized as orally active lead candidates such as Vanillic acid, Cinnamic acid, Coumaric acid, Salicylic acid, Caffeic acid, Sinapic acid, Ferulic acid, Quercetin, Syringic acid, Epicatechin, Daidzein, Apigenin, and Tricin. The binding affinity of Epicatechin was − 7.6 kcal/mol with the receptor of Proteus mirabilis (4GXN), Quercetin was − 5.6 kcal/mol with the receptor of Serratia marcescens (6JKF), Apigenin was − 4.9 kcal/mol with the receptor of Staphylococcus aureus and Apigenin was − 5.9 kcal/mol with the receptor of Pseudomonas aeruginosa. This in-silico study has revealed that bioactive compounds such as Apigenin, Epicatechin, Tricin, and Quercetin were suggested as potential inhibitors against selected microorganisms; and therefore, predicted to be safe for human consumption.
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Author Information
Department of Nutrition Biology, Central University of Haryana, Mahendergarh, India