Screening of Phytochemicals Against Snake Venom Metalloproteinase: Molecular Docking and Simulation Based Computational Approaches

Echis coloratus (Carpet viper), which is a snake, produces an enzyme called snake venom metalloproteinase (SVMP), which has multiple functions. The venomous viper Echis coloratus is endemic to the Middle East and Egypt. Its symptoms include severe local bleeding, nervous system impacts and tissue necrosis. The target proteins' three-dimensional (3D) structures were predicted using the I-TASSER server because the 3D structure of SVMP is unknown. Using a molecular docking technique, the molecular operating environment (MOE) application was used to screen a library of 1000 phytochemicals against the interaction residues of the target protein. Additionally, molecular dynamics simulations and the widely used MM-GBSA and MM-PBSA binding free energy techniques were used to assess the molecular docking experiments. The results showed that in the SVMP active region, the selected lead compounds were remarkably stable. Promising potential drug candidates (Rutamarin, Enterodiol, Butyl butyrate, Colchicine, Sanggenon A, Quercetin, Campesterol, and Cholesterol) for novel target against SVMP has been discovered in the conducted studies.

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