Evaluation of antibiotic and antimycotic drugs against micro-organisms (Bacillus Sabtilis, Staphilococcus Aureus, and Candida albican) by Molecular Docking, Reverse Docking, and ADMET studies

The present work was based on computational chemistry to evaluate the antibacterial activity of four antibiotic drugs (Gentacimin, Benzyl penicillin, Ampicillin, and Cloxallin) against two gram-positive organisms (Bacillus Sabtilis and Staphilococcus Aureus), and two antimycotic drugs (Clotrimazole and Nystatin) against a fungi (Candida albican), Reverse docking technique was applied on two receptors of Bacillus Sabtilis (3r6u and 30zu), and two receptors of Staphilococcus Aureus (4f6v, and 2a1d). Molecular docking technique was used for Clotrimazole and Nystatin on 7ebf receptor of the fungi Candida Albican. ADMET prediction was applied to study Lipinski parameters and absorption, metabolism, and toxicity properties. The results obtained show a strong antibacterial activity for Gentacimin by contribution to other drugs against Bacillus Sabtilis and Staphilococcus Aureus with a high score value. ADMET studies show good intestinal absorption for all 6 drugs