Theoretical Exploration of the Antioxidant Activity, Chemopreventive, and Antineoplastic Potentials of Molecules Present in Morinda lucida, Momordica charantia, and Vernonanthura polyanthes

Abstract

Cancer is one of the leading causes of death worldwide and one of the top four causes of premature death in most countries. Several studies have shown that secondary metabolites found in medicinal plants have anticancer, antimutagenic, anti-genotoxic, and chemopreventive effects. Ethnobotany knowledge points to Morinda lucida, Momordica charantia, and Vernonanthura polyanthes as anticancer plants, turning them into promising candidates for cancer treatment. This study analyzed M. lucida, M. charantia, and V. polyanthes compounds to identify potential antioxidant, chemopreventive, and anticancer agents through in silico analysis. We performed pharmacokinetics, biological activities, and toxicological predictions besides molecular docking. Theoretical calculations on thermodynamic grounds of the antioxidant properties were determined using density functional theory. The molecules damnacanthal, momordicin I, and quercetin-3-[Formula: see text]-rutinoside identified in M. lucida, M. charantia, and V. polyanthes, respectively, presented good anticancer potential and were chosen for the molecular docking study and DFT calculations. According to Lipinski’s criteria, damnacanthal, momordicin I, and quercetin-3-[Formula: see text]-rutinoside were classified as potential drugs, especially for the pharmacokinetics criteria. Damnacanthal and momordicin I had high absorption in the gastrointestinal treatment, while quercetin-3-[Formula: see text]-rutinoside had low absorption. These compounds also demonstrated antineoplastic, antimutagenic, and cancer-preventive activity, according to the in silico analysis. In this sense, damnacanthal, momordicin I, and quercetin-3-[Formula: see text]-rutinoside were chosen to test their potential interactions with the beta estrogen receptor, vascular endothelial growth factor receptor 2, and xanthine dehydrogenase, respectively, and intermolecular interactions were determined. Regarding the antioxidant potential of the structures, two different mechanisms were scrutinized with the help of their respective molecular descriptors, such as hydrogen atom transfer (HAT) and one-electron transfer (ET). In conclusion, this computational study revealed that damnacanthal, momordicin I, and quercetin-3-[Formula: see text]rutinoside are promising chemoprotective and anticancer molecules with favorable pharmacokinetics and toxicological properties.