Molecular structure, spectroscopy, molecular docking, and molecular dynamic studies of tetrahydroneoprzewaquinone as potent cervical cancer agent

Owen, Aniekan E. and Agwamba, Ernest C. and Gideon, Mathias E. and Chukwuemeka, Kelechi and Ejiofor, Emmanuel U. and Benjamin, Innocent and Ahukwe, Eze F and Ogungbemiro, Festus O. and Maxwell, Kube T. and Manicum, Amanda-Lee E. and Louis, Hitler and Louis, Hitler (2024) Molecular structure, spectroscopy, molecular docking, and molecular dynamic studies of tetrahydroneoprzewaquinone as potent cervical cancer agent. Zeitschrift für Physikalische Chemie, 238 (2). pp. 2128-2151.

PDF Download (308kB)

Abstract

Cervical cancer is one of the most prevalent cancer-related diseases, causing accelerated morbidity and mortality rates in low-income countries and African states. This study explores the potential of (3R,3′R)-2,2′,3,3′-tetrahydroneoprzewaquinone (TDN) as a treatment for cervical cancer by investigating its structural and molecular properties using molecular modelling technique, which include; DFT, molecular docking, molecular dynamic simulation. The results are promising, with TDN demonstrating exceptional stability in the energy gap (Eg) as well as through natural bond order analysis (NBO). π → σ* electronic transitions were found to contribute mainly to the molecule’s stability, with an outstanding total stabilization energy (E(2)). Docking exercises showed that TDN binds more favorably to the pro-apoptotic receptor 4s0o with a stronger H-bond compared to the conventional DOX drug, which interacted less effectively with TDN and more strongly with the anti-apoptotic protein, forming an outstanding strong H-bond. Molecular dynamics simulations also revealed that TDNʼs interaction with the pro-apoptotic protein (TDN_4S0o) was more stable than the standard DOX drug (DOX_4s0o). The H-bond plot indicated that TDN could effectively interact with both anti and pro-apoptotic receptors, forming approximately 1 to 4 hydrogen bonds between TDN_1g5M with respect to each picosecond (ps) ranging from 0 to 1000 ps. In contrast, the number of hydrogen bonds fluctuated when DOX interacted with the anti-apoptotic protein (1g5M), ranging from 1 to 5 H-bonds. Overall, these results suggest that TDN may be a promising drug candidate for cervical cancer treatment.

Item Type:	Article
Uncontrolled Keywords:	DFT; molecular docking; molecular dynamics; cervival cancer; tetrahydroneoprzewaquinone
Subjects:	Q Science > QH Natural history Q Science > QH Natural history > QH301 Biology Q Science > QR Microbiology
Divisions:	Faculty of Medicine, Health and Life Sciences > School of Biological Sciences
Depositing User:	ORIGBOEYEGHA
Date Deposited:	15 Jul 2024 14:14
Last Modified:	15 Jul 2024 14:14
URI:	http://eprints.covenantuniversity.edu.ng/id/eprint/18204

Actions (login required)

View Item