Abrahams-October, ZainonesaJohnson, RabiaCloete, Ruben2022-10-182022-10-182022Abrahams-October, Za. et al. (2022). The determination of the effect(s) of solute carrier family 22‑member 2 (SLC22A2) haplotype variants on drug binding via molecular dynamic simulation systems. Scientific reports, 12(1), 16936. 10.1038/s41598-022-21291-42045-232210.1038/s41598-022-21291-4http://hdl.handle.net/10566/8058Single nucleotide polymorphisms detected in the solute carrier member family-22 has been shown to result in a variable response in the treatment of type 2 diabetes mellitus with Metformin. This study predicted a three-dimensional protein structure for the SLC22A2 protein sequence using AlphaFold 2 and modelled five haplotypes within SLC22A2 protein structure observed in the Xhosa population of South Africa. The protein models were used to determine the effect(s) of haplotype variations on the transport function of Metformin and 10 other drugs by the SLC22A2 protein. Molecular dynamic simulation studies, molecular docking and interaction analysis of the five SLC22A2 haplotypes were performed in complex with the ligand 5RE in a POPC lipid bilayer to understand the mechanism of drug binding.enBiotechnologyType 2 diabetes mellitusDiabetesSouth AfricaArticle