BioTechnologia (Mar 2021)
Molecular docking and prediction of ADME/drug-likeness properties of potentially active antidiabetic compounds isolated from aqueous-methanol extracts of Gymnema sylvestre and Combretum micranthum
Abstract
Gymnema sylvestre and Combretum micranthum are well known for their ethno-medicinal uses in the northwest of Nigeria. In our recent study, we demonstrated the antidiabetic and antioxidant activities of the aqueous-me¬thanol extracts of the two plants and identified some potentially active compounds. The present study aimed to con¬duct molecular docking and ADME/drug-likeness screening of the identified potentially active candidate com¬pounds from aqueous-methanol extracts of G. sylvestre and C. micranthum leaves by using in silico techniques. Mo¬lecular docking of compounds on target proteins (α-amylase, α-glucosidase, and phosphorylated insulin re¬ceptor tyrosine kinase) was performed using Molsoft ICM-pro 3.8-3. The physicochemical, ADME, and drug-like¬ness para¬meters were computed using the SwissADME online program. The result corroborated the antidiabetic activities of the plants with significant binding interactions between compounds A (2,2-dimethyl-3-[4-(acetyl¬oxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate), D (9,13-di-cis-retinoic acid), E (4-hydroxycinnamic acid), F ((-)-11-hydroxy-9,10-dihydrojasmonic acid), G (colnelenic acid), H (glyinflanin A), I (6,8a-seco-6,8a-deoxy-5-oxo¬aver¬mectin “2a” aglycone), and J (3-deshydroxysappanol trimethyl ether) and at least one of the three target proteins. Four compounds, namely A (2,2-dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate), E (4-hy¬droxy¬cinnamic acid), H (gly¬inflanin A), and J (3-deshydroxysappanol trimethyl ether), yielded the best docking sco¬res with respect to the target proteins, of which three (E (4-hydroxycinnamic acid), H (glyinflanin A), and J (3-deshydroxysappanol trimethyl ether)) were identified to have relatively optimal drug-likeness and medicinal che¬mistry characteristics. Thus, the present study concluded that these compounds may have contributed to the observed antidiabetic properties of these plants and can be investigated further as drugs or drug-like compound candidates.
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