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

Abstract

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 (E g) 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.