Arup Kumar Sarma
School of Basic and Applied Science, Nirwan University, India
Publications
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Research Article
A Computational Study of Some Cancer Causing S100 Proteins Interacting with A Ligand, Parecoxib and Investigation of Drug Likeness Potential of the Ligand
Author(s): Arup Kumar Sarma* and Rajendra Kumar
In silico method of drug discovery plays an important role witnessing a cost effective and highly accurate method. Computer- aided drug screening by molecular docking, molecular dynamics (MD) simulation and MMPBSA calculation can offer an efficient approach in identifying promising drug candidates for cancer or other disease. In this study, computational approach is performed by Autodock Vina, a docking software followed by MD simulation using Gromacs-2024.5 on Ubuntu command prompt. Free energy calculation is performed by Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA), a different type of MD simulation technic involving forcefield and solvation terms. MMPBSA calculate enthalpic and entropic contributions to the ligand free energy. Results obtained using these softwares are close to experimental results. Proteins of S100 class are vital to cancer diseases. Functions of th.. Read More»