COMPUTER-BASED SCREENING OF THE ANTICANCER PROPERTY OF SELECTED PANAX GINSENG PHYTO-LIGANDSAbstract
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 wit SGLUT4 were selected as possible inhibitors of GLUT4 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’ Mmgbsa, 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-vitro 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 GLUT4.
Ezekiel A. Olugbogi *, Olaposi I. Omotuyi, Kolawole T. Mesileya, Damilola S. Bodun, Shola D. Omoseeye, Anita O. Onoriode, Favour O. Oluwamoroti, Joshua F. Adedara, Isaac A. Oriyomi, Fatimat O. Bello, Favour O. Olowoyeye, Oluwatomilola G. Laoye, Damilola B. Adebowale, Aanuoluwapo D. Adebisi , Mark-Solomon C. Ogologo, Obinna C. Etukokwu, Ifeanyichukwu O. Onyemaobi, Salim Y. Jibril and Precious C. Onyeka
Molecular Biology and Simulation Center, Ado-Ekiti, Ekiti State, Nigeria.
16 August 2022
25 September 2022
20 November 2022
01 April 2023