Drug Designing to Combat MDR Bacteria Using Potential Bioactive Compounds from Medicinal Plant

Background and Objective: Antibiotic resistance is becoming a critical concern for public health that has accelerated the search for new antimicrobial compounds from the natural resources. This study aim to evaluate the antibacterial activities of plant extract (Aloe Vera and Garlic) on multi-drug resistant (MDR) bacteria isolated from polluted water samples of clinical importance by molecular docking and its respective relationship corresponding to the multi-drug efflux pump PBD ID 5YIL protein of E. coli. Methodology: Aloe vera extracted with methanol PBS shown maximum inhibition (28 mm) against MDR strain of Escherichia coli using agar well diffusion. The natural compounds of plant extract responsible for antibacterial activity were screened on the basis of using computational approaches such as molecular docking based validation analysis. The 22 compounds were selected as legend and multi-drug efflux pump (MDEP) transport protein (5 YIL) of E. coli which plays an important role in actively transport of many antibiotics out of the cell was selected as receptors for molecular docking analysis. Results: In silico analysis showed that Aloin compound has strong binding affinity for selected target protein receptors. Hence, results of study showed the ability of Aloin to bind with active sites of MDEP protein targets to disrupt the mechanism of MDR in bacterial cell and allow the drug towards the treatment of diseases. Conclusion: In silico and in vitro methods help us to explore and investigate anti-MDR properties of selected medicinal plants extracts and their overall 22 phytoconstituents.