In Silico ADMET Evaluation of Natural DPP-IV Inhibitors for Rational Drug Design against Diabetes

Abstract

Background: As a metabolic and lifestyle disorder, diabetes mellitus poses a prodigious health risk. Out of the many key targets, DPP-IV is one of the very imperative therapeutic targets for the treatment of diabetic patients. Objective and Methods: In our current study, we have done the in silico simulations of ADME-T properties for naturally originated potent DPP-IV inhibitors like quinovic acid, stigmasterol, quinovic acid-3-beta-D-glycopyranoside, zygophylo-side E, and lupeol. Structural topographies associated with different pharmacokinetic properties have been systematically assessed. Results: Glycosylation on quinovic acid is found to be noteworthy for the improvement of pharmacokinetic and toxicologi-cal properties, which leads to the prediction that zygophyloside E can be further tailored down to get the lead DPP-IV in-hibitor. Conclusion: This assessment provides useful insight into the future development of novel drugs for the treatment of diabe-tes mellitus.

The Genus Alternanthera: Phytochemical and Ethnopharmacological Perspectives

“…They found that the ethanolic extracts were being able to significantly modulate the biochemical parameters like blood glucose, lipid peroxidation, and free radicals in the alloxan-induced diabetic Swiss albino mice ( Reza et al, 2019 ). Phytomolecules like kaempferol ( Ibitoye et al, 2018 ), quercetin ( Vessal et al, 2003 ), stigmasterol ( Wang et al, 2017 ; Singla and Shen, 2020 ), p-coumaric acid ( Amalan et al, 2016 ), ferulic acid ( Narasimhan et al, 2015 ), and chlorogenic acid ( Ong et al, 2013 ) may be responsible for the antidiabetic potential of Alternanthera brasiliana (L.) Kuntze.…”

“…ex DC., including but not limited to modulation of insulin sensitivity, improvement in pancreatic insulin secretion, reduction in blood glucose level, inhibition of α-glucosidase enzyme, etc. Phytomolecules like kaempferol ( Ibitoye et al, 2018 ), quercetin ( Vessal et al, 2003 ), stigmasterol ( Wang et al, 2017 ; Singla and Shen, 2020 ), 4-hydroxybenzoic acid ( Peungvicha et al, 1998 ), β-sitosterol ( Ponnulakshmi et al, 2019 ), ellagic acid ( Fatima et al, 2015 ), ferulic acid ( Narasimhan et al, 2015 ), and chlorogenic acid ( Ong et al, 2013 ) may be responsible for the antidiabetic potential of Alternanthera sessilis (L.) R.Br. ex DC.…”

Natural Product-Based Studies for the Management of Castration-Resistant Prostate Cancer: Computational to Clinical Studies

“…One significant advantage of medicinal plant-based drug development is the availability of ethnopharmacological data, which can be used to narrow down the vast number of probable leads and choose the most promising ones ( Choudhari et al, 2020 ; Singla, 2020 ). However, the integrated drug discovery approach supported by multidisciplinary fields, including medicinal chemistry, pharmacology, natural product chemistry, biochemistry, and molecular and cellular biology, is expected to lead to a better understanding of the potential of phytochemicals ( Newman and Cragg, 2016 ; Singla et al, 2020b ; Choudhari et al, 2020 ; Singla and Shen, 2020 ). A large number of phytochemicals, such as quercetin ( Rauf et al, 2018 ), fisetin ( Lall et al, 2016 ), curcumin ( Ide et al, 2018 ), genistein ( Basak et al, 2008 ), resveratrol ( Lee et al, 2014 ), have been found to modulate AR activity and expression.…”