MOLECULAR DOCKING STUDIES OF POTENTIAL HUMAN TOPOISOMERASE IB INHIBITORS FROM SELECTED NIGERIAN ANTI-TUMOR PLANTS

Abstract

The purpose of this study was to use a molecular docking approach to identify potential topoisomerase IB from
selected Nigerian plants. Plant isolates from selected Nigerian plants were clustered with known topoisomerase IB
inhibitors. The compounds that showed similarity with the known drugs were docked with topoisomerase IB enzyme
complexed with DNA. The physicochemical property analysis and ADMET prediction were also done for these plants.
Most of the compounds that clustered with topoisomerase IB were from Cadaba farinosa. All the compounds that
clustered with irinotecan docked on the topoisomerase IB enzyme with different binding energies with cadabacine
diaceate having the lowest binding energy and 3(4-formylphenoxy)-4-methoxybenzaldehyde with the highest binding
energy of in their best-docked conformations Apigenin-7-O-glucoside and suspensaside had the lowest binding
energy which is lower than that of etoposide showing higher affinity for the enzyme than etoposide. Rutin also had a
higher affinity than etoposide. Secologanoside had the highest binding energy on the topoisomerase IB enzyme. This
study has revealed potential topoisomerase inhibitors from Nigerian plant origin but more studies on the structureactivity
relationship (SAR) of these compounds are required to determine their usefulness in anti-cancer therapy.