In silico identification of potent inhibitors of Piper betle and Laurus nobilis phytoconstituents on Mycobacterium tuberculosis via molecular docking.

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Geetha Jayaprakash, Jayaprakash Shanmugam, S.K. Senthil kumar Kulanthaivel, Saravanan Govindaraj, Saravanan Ravindhran, Sri vishanth Dhandapani, Srijayapriya Annadurai, Subhasri Sathiyendiran, Subiksha Babu, Sudhandhira devi Saravanan


Objective: Mycobacterium tuberculosis is the bacterium that causes tuberculosis, an infectious disease that primarily affects the lungs. There are some noticeable side effects from first-line medications like Isoniazid, rifampicin, etc. and second-line medications like amikacin, capreomycin, etc. To combat synthetic medications' adverse effects, we used the medicinal plants Laurus nobilis (Family: Lauraceae) and Piper betel (Family: Piperaceae). Molecular docking studies are a time-consuming and inexpensive computer technique that is a critical component of drug discovery. Methodology: In silico used for virtual screening, binding affinity and free energy calculations, tracing and visualizing different bonded and non-bonded interactions between ligands and protein amino acid residues. The body's accessibility to a molecule is demonstrated by its Absorption, Distribution, Metabolism, and Elimination (ADME) properties, which are based on Lipinski's rule of five. Before using time-consuming experimental approaches, accurately estimate (ADME) characteristics. The ADME descriptors and earlier methods were compared using the Qikprop module of Schrodinger. Maestro software is used for the determination of docking study Results: We learned through this investigation that the conventional medicine Isoniazid (-3.727 kcal/mol) has a lower docking score than gallic acid (-7.09 kcal/mol) from Laurus nobilis and eugenol (-5.19 kcal/mol) from Piper betle. Conclusion: Therefore, we conclude that these plant phytoconstituents may work as more effective anti-tubercular medicines by preventing the dihydrofolate reductase pathway on the target protein 4KL9 of Mycobacterium TB.

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