_____________________________________________________________________________________________________ *Corresponding author: E-mail: hezekiahfatoki@gmail.com; Journal of Advances in Medical and Pharmaceutical Sciences 19(1): 1-14, 2018; Article no.JAMPS.45211 ISSN: 2394-1111 Impacts of Analogy and Dimerization of Bioactive Compounds on Molecular Biological Functions Toluwase H. Fatoki 1* , Oladoja A. Awofisayo 2 , Olusola A. Ogunyewo 1,3 , Harriet U. Ugboko 4 and David M. Sanni 1 1 Enzyme Biotechnology and Bioinformatics Unit, Department of Biochemistry, Federal University of Technology, P.M.B. 704, Akure, Nigeria. 2 Department of Pharmaceutical and Medicinal Chemistry, University of Uyo, P.M.B. 1017, Uyo, Nigeria. 3 Microbial Engineering Group, International Centre for Genetic Engineering and Biotechnology, New Delhi, India. 4 Department of Biological Sciences, Covenant University, P.M.B. 1023, Ota, Nigeria. Authors’ contributions This work was carried out in collaboration between all authors. Author THF designed the study, performed the computational analysis and wrote the first draft of the manuscript. Authors OAA and OAO managed the analyses of the study. Authors HUU and DMS provided relevant literature information. All authors edited the draft manuscript. All authors read and approved the final manuscript. Article Information DOI: 10.9734/JAMPS/2018/45211 Editor(s): (1) Dr. Palmiro Poltronieri, National Research Council of Italy, CNR-ISPA, Italy and Institute of Sciences of Food Productions, Operative Unit in Lecce, Italy. Reviewers: (1) Muhammad Highab Salisu, Federal University Dutse, Nigeria. (2) Jacilene Silva, State University of Ceará, Brazil. Complete Peer review History: http://www.sciencedomain.org/review-history/27905 Received 02 September 2018 Accepted 08 November 2018 Published 21 December 2018 ABSTRACT Aim: To determine the effect of analogy and dimerization of bioactive compounds at the molecular level on the biological functions. Methodology: This work was carried out on a model set of bioactive compounds which consisted of resveratrol, piceatannol, isorhapontigenin, scirpusin A and scirpusin B, using computational methods which include target prediction, pharmacokinetics prediction, and molecular docking. Results: It was observed that the increase in structural complexity reduces the solubility and gastrointestinal absorption but it does not affect the bioavailability score. The probability of target Original Research Article