Combined quantum-mechanics/molecular-mechanics, molecular docking studies on hemorrhoid drug

The Bioactive compounds have actions in the body that may escalate in good health. They are being used in the studies of prevention of heart disease, cancer and even more. Terpenoid, plays an important role in atmospheric chemistry, source is largely from woody plants releases hydrocarbon into the atmosphere. The Hemiterpenoid, isoprene (2-methylbuta-1,3-diene), is synthesized in the chloroplast by the DOXP pathway and is dependent on the Calvin cycle. The Hemiterpenoid used for the chronic diseases such as hemorrhoid, and frostbite is taken under the investigation for the betterment knowledge based on its chemical reaction. In this work, a complete vibrational analysis, molecular geometry, Potential Energy Surface, Oniom, Frontier molecular orbital, are performed on the basis of DFT theory along with Molecular docking, MM geometry. [Display omitted] •The bond becomes shorter in double bond than single bond C-C and the bond length C-H and C-C more energy is required for atomization as the effective nuclear charge on the bonded pair of electrons will be larger.•Molecular Mechanical geometry shows rise in the energy of the molecule due to the effects of non-bonding interaction that explains the conformation and reactivity of molecules. The Bioactive compounds have actions in the body that may escalate in good health. They are being used in the studies of prevention of heart disease, cancer and even more. Isoprene plays an important role in atmospheric chemistry; source is largely from woody plants. The molecular geometry shows larger bond length, this may be due to high nuclear charge attraction. The relationship between molecular geometry and potential energy visualizes by using potential energy surface. The scaled frequencies, Infrad, Raman with their vibrational assessment along with potential energy distribution are carried out. From the low energy to extrapolated energy, the geometry connectivity using B3LYP/6-31G (d, p): UFF was found to be higher than the B3LYP/cc-pvqz: HF/3-21G (ONIOM). The sites of electrophile and nucleophile sites, the tittle of compound was calculated at the B3LYP/6-31G (d, p) optimized geometry. FMO and NLO study shows the chemical activity. Docking studies explains how small molecules bind to a macromolecular target.