Conformational, Reactivity Analysis, Wavefunction-Based Properties, Molecular Docking and Simulations of a Benzamide Derivative with Potential Antitumor Activity-DFT and MD Simulations

This report aims to study the chemical properties of a benzamide derivative, N-methyl-2-[[3-[©-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (MPSB), having antitumor activities with the help of electronic structure methods. The conformational analysis predicted the lowest energy conformer for the dihedral angle of C16–C14–S1–C11 (45.00) of MPSB. UV absorptions in different solvents and air give nearly the same values. The highest delocalization regions are around N5–C21 = O2, C14–S1–C11 and C7 = C8–N3. The reactivity descriptors were discussed in detail to find biological effects. Wavefunction-dependent properties like LOL, ELF, etc. studies provide a lot of information regarding the electronic properties that are ample for predicting bioactivity. Due to the antitumor activity of MPSB, docking is done with different PDBs and 3AGC gives maximum binding energy and the MD simulations of MPSB with 3AGC are analyzed in detail.