Modeling the structural and reactivity properties of capsaicin [(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide] wavefunction-dependent properties, pharmacokinetics, in-silico analysis, and molecular dynamics simulation

In red chili pepper (Capsicum annum L.) Phytochemical extraction methods like the Soxhlet Extraction Method are carried out. The GC-MS analyses are performed on the methanolic extract of Capsicum annum L., which formed in the presence of biologically active compounds. The optimized geometrical parameters and complete vibrational assignments of frequencies based on Potential Energy Distribution (PED) were determined by using Density Functional Theory (DFT) through the B3LYP with the level of 6-311++G(d,p) basis set Besides, to gain better insight into the structural features of the title composite, HOMO-LUMO bandgap energy and electron excitation analysis were obtained. Molecular Electrostatic Potential (MEP) energy surface using natural atomic analysis charges was employed to investigate the most reactive sites of the title compound. Natural bond orbital analysis (NBO) elucidates the delocalization of charge due to intermolecular interactions. The topological studies (RDG, ELF, LOL,NCI and QTAIM) are carried out. In-silico analysis is done on Capsaicin with TRPV1, DNA, and BSA to study the hydrogen bond energy interaction. To identify the pharmacokinetic nature of Capsaicin using the SWISSADME online tool, pkCSM, and Pro Tox Server-II used for comparative interpretation of ADMET properties. The stability of the title compound has been investigated via molecular dynamics simulations (MDS).