Chemoinformatic-aided Antidiabetic Analysis of the Therapeutic Potential of Phytoconstituents in Eremomastax speciosa Extracts
Sulyman Olalekan Ibrahim, Halimat Yusuf Lukman, Israel Ehizuelen Ebhohimen, Halimah Funmilayo Babamale, Fatimah Ronke Abdulkadir, Abdulmumeen Amao Hamid, Marili Funmilayo Zubair, Olubunmi Atolanı · Borneo Journal of Pharmacy · 2024
This research attempts to establish the antihyperglycemic potential of Eremomastax speciosa, a medicinal plant utilized in traditional West African diabetes therapy, through virtual simulation. While numerous reports have validated its biological potency, studies on the drug-likeness and antidiabetic properties of its compounds are limited. The in silico pharmacological, and toxicological profile of aqueous, methanolic/methylene phytochemicals from previously reported work was analyzed using Swiss ADME and Protox II online server. The docking process was performed using PyRx-0.8, coupled with AutoDock Vina. Phytochemicals that aligned with Lipinski’s rules for drugs were then subjected to a virtual docking simulation. This simulation replicated the inhibitory effects of E. speciosa phytochemicals on sodium-glucose co-transporters (SGLT2) and α-amylase, similar to metformin, an FDA-approved antidiabetic medicine utilized as a control. Phytochemicals such as 8, 9,10-dimethyltricyclo[4.2.1.1(2,5)]decane-9,10-diol (-6.6 kcal/mol), 11-isopropylidenetricyclo[4.3.1.1(2,5)]undec-3-en-10-one (-7.9 kcal/mol), 4-(1,5-dihydroxy-2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-one (-7.3 kcal/mol), and N-methyl-N-4-[2-acetoxymethyl-1-pyrrolidyl]-2-butynyl]-acetamide (-7.5 kcal/mol) exhibits superior binding affinities to the specific proteins targeted, compared to metformin, implying that E. speciosa is a source of druggable antidiabetic molecules that can be enhanced to achieve better efficacy.