Insilico screening and pharmacokinetic properties of phytoconstituents from Ferula asafoetida H.Karst. (Heeng) as potential inhibitors of α-amylase and α-glucosidase for Type 2 Diabetes Mellitus

Abstract

Purpose: Ferula asafoetida H.Karst. commonly known as Heeng in India belong to family Umbelliferae (Apiaceae) and has been known for neuroprotective, antioxidant, antispasmodic, hypotensive, hepatoprotective anthelmintic and antagonistic activities. This study was designed to elucidate the key compounds of asafoetida as potential anti alpha amylase and alpha glucosidase inhibitory role in curing the Type 2 Diabetes Mellites.

Materials: Based upon the literature survey various compounds of the asafoetida was deduced from the Pubchem and protein structure was deduced from protein data bank. Virtual screening was performed using Pyrx with α- amylase and α- glucosidase. Compounds with highest binding affinity score and 3-d interaction analysis was used to identify the potential inhibitors among various compounds. Pharmacokinetic studies for Drug likeliness and toxicity properties were characterized using SWISS ADME and ADMETSAR webservers.

Results: The docking scores, bindging affinity and 3d structure studies showed that Kamolonol, Gummosin, Picealactone B, Farnesiferol A are showing potential anti α- amylase whereas Epi-conferdione, Conferol, Feselol, and Farnesiferol C shows α- glucosidase inhibitory properties. The qualitative structural activity relationship for drug-likeness, pharmacokinetics and carcinogenicity analysis indicates that they are safe as drug molecules as these compounds follows the various parameters such as Lipinski's rule of 5, anti-carcinogenicity etc.

Conclusions: This study shows that phytochemicals of F. asafoetida have the potential antidiabetic properties which could be further used to develop into effective antidiabetic drug from a natural resource.

Keywords: Conferol; Ferula asafoetida; Feselol; Gummosin; Molecular Docking; α-amylase; α-glucosidase.

Fig. 1

a–f Representative 2d interaction and 3d pose for the α-amylase- compounds interaction. 1a-Gummosin; 1b-Komolonol; 1c- Picealactone B; 1d- Farnesiferol A; 1e- Conferol; 1f- Feselol

Fig. 2

a–f Representative 2d interaction and 3d pose for the αglucosidase- compounds interaction. 1a- Epi-conferdione; 1b- Conferol; 1c- Feselol ; 1d- Farnesiferol C; 1e- Farnesiferol A; 1f- Assafoetidin