Shahadat Hossen1*, Abul Bashar Ripon Khalipha2-3* , Md Mozno Mia1 , Md Hanif Munshi1, Abdullah Al Shamsh Prottay2 , Mushfiqur Rahman Sakib2 , Md. Shimul Bhuia2
1*Department of Applied Chemistry and Chemical Engineering, Faculty of Engineering Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj-8100
2Department of Pharmacy, Faculty of Life Science School, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj-8100, Bangladesh
3Evergreen Scientific Research Centre, Gopalganj-8100, Bangladesh
Abstract: In most recent years, prostate cancer (PC) has been a common type of cancer that is confined to the prostate gland. Alpha-Pinene (AP) is one of the major complications for PC therapeutics as a hopeful chemotherapeutic drug for admin in hepatocellular carcinoma. Zhao et al. experienced the inhibitory potential of alpha-pinene on human prostate cancer in a mouse xenograft model. In this study, we have reported the design of a number of copper and other metal-dependent donepezil derivaties, employing density function theory (DFT). The designed compounds are optimized at the B3LYP/SDD level of theory. The subsequent analysis also investigates the dipole moment, electronic energy, enthalpies, Gibbs free energies, and HOMO-LUMO gaps of these adapted compounds. The molecules were at that time subjected to molecular docking analysis with alpha-pinene to revise the molecular connections broadly. For acquiring the best binding energy, it was used in the Autodock Vina Docking protocol. Ensemble-dependent docking and molecular dynamics (MD) simulations of the most candidates were also performed, such as Benzene (B), Napthalene (N), and -OCF3, – OCCl3 groups. Docking and MD simulation reveal that modified drugs are more powerful than unmodified donepenzil, where 1h72, 4yc6, 6gu7, 3op3, and 6gu6 residues take part in some important roles in drug-receptor connections. The AP-B derivated drug showed a requirement energy of -10.0 kcal/mol with protein 1h72 in the receptor M2 family compared to the key drug, which showed a requirement energy of – 6.7 kcal/mol with a similar protein. All the modified drugs showed considerable Homo[1]Lumo, hermodynamic properties, and pharmacokinetics properties. These data strongly suggest that alpha-pinene inhibits prostate cancer development in a xenograft model and may be a helpful therapeutic mediator for prostate cancer action.