A. K. Oyebamiji¹*, E. T. Akintayo^1,2, C. O. Akintayo^1,3*,
H. O. Aworinde⁴, O. D. Adekunle¹, S. A. Akintelu^5,6*

¹Industrial Chemistry Programme, Bowen University, Iwo, Osun State, Nigeria;
*e-mail: abeloyebamiji@gmail.com;
²Department of Chemistry, Ekiti State University, Ado-Ekiti, Nigeria;
³Department of Chemistry, Federal University, Oye-Ekiti, Ekiti State, Nigeria;
*e-mail: cecilia.akintayo@bowen.edu.ng;
⁴College of Computing and Communication Studies, Bowen University, Iwo, Nigeria;
⁵School of Chemistry and Chemical Engineering,
Beijing Institute of Technology, Beijing, China;
⁶Department of Pure and Applied Chemistry, Ladoke Akintola University
of Technology, Ogbomoso, Oyo State, Nigeria;
*e-mail: akintelusundayadewale@gmail.com

Received: 08 March 2023; Revised: 28 April 2023;
Accepted: 05 June 2023; Available on-line: 20 June 2023

Сyclic peptides attract attention for possible applications in cancer treatment. We examined the abili­ty of six cyclic RGD-containing peptides-based compounds to inhibit B-cell lymphoma-extra-large (Bcl-X_L) (PDB ID: 3zk6) using the in silico method. We observed that the addition of electron withdrawing group (–Cl) to cyclic RGD-containing peptides-based compound induced a radical improvement in the hydrogen bond strength with Arg139 in Bcl-X_L. Compound F with -9.2 kcal/mol was observed to be positioned at the best-docked site in the binding pocket of Bcl-X_L and, therefore, suggested to have greater potential anticancer abili­ty than other studied compounds as well as the referenced compound (Doxorubicin). The ADMET properties of compound F and Doxorubicin were investigated and reported. Our findings may open door for the design and development of library of efficient cyclic RGD-containing peptides-based drug-like compounds as potential anti- cancer agents.