Ezekiel A. OlugbogiMolecular Biology and Simulation Center, Nigeria
Title: Computer-based screening of the anticancer property of selected panax ginseng phyto-ligands
It cannot be overstated that the rate at which cancer uses glucose for proliferation is one of the many variables contributing to the alarmingly high mortality rate of cancer over time. Cancerous cells can survive because of this. However, a significant therapeutic strategy for malignant cells may involve the blockage of several glucose transporters, including glut-4 encoded by the solute carrier family-2-member-4-gene (Slc2a4) by certain phytochemicals from Panax ginseng. The top ten phytochemicals obtained from the PubChem database in SDF format with the lowest binding energies of these compounds with GLUT- 4 were selected as possible inhibitors of GLUT-4 from Panax. Glut-4 complexed with cytochalasin B was retrieved from the protein data bank (Rcsb.pdb). Schrodinger, online tools such as ProTOX, swissAdmet and Spartan 10.1 were used to examine the samples' MM-GBSA, ADMET characteristics, drug-likeness, toxicity prediction and DFT. The results of this in-silico study showed that the docking scores of the 10 compounds were higher than those of the co-crystallized compound. The Lipinski rule of five (RO5) and the ADMET property revealed that seven out of ten compounds did not violate any of the rule's requirements for oral drug ability, while two compounds did so. Quercetin, however, was discovered to have a higher docking score than Cytochalasin B and to have broken no rules of the RO5. These in-silico investigations suggest that Quercetin, in particular, could be a strong therapeutic agent with greater therapeutic efficacy than Cytochalasin B in the therapy of cancer by inhibiting GLUT-4.
Ezekiel A. Olugbogi has completed his B.Sc. at the age of 24 years from Adekunle Ajasin University Akungba-Akoko, Nigeria in 2020. He is a keen and young researcher, and works as a research assistant at Mols & Sims, Ado-Ekiti, Nigeria. He has been serving as a reviewer in several reputable journals including American Journal of Molecular Biology, and Informatics in Medicine Unlocked, Elsevier. Throughout his academic career, he has published numerous papers on medicinal plants as a treatment option for disease conditions using in-silico and in- vitro methods and has many other papers at peer- review stage. His research has been recognized by International Journal of Pharmaceutical Sciences and Research, and has been invited to present at their global conference. In addition to his research, Ezekiel has also contributed to the development of a COVID-19 drug (Virucidine) as he collaborated with principal investigators at Afe Babalola University, Nigeria.