Insight into novel inhibitors from<i>Sterculia urens</i>against Cholera via pharmacoinformatics and molecular dynamics simulation approaches

Rahman, M. Oliur; Ahmed, Sheikh Sunzid; Alqahtani, Ali S.; Cakilcioğlu, Uğur; Akbar, Mohammad Ahsanul

doi:10.1080/07391102.2023.2254841

Cited by 1 publication

(2 citation statements)

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“…In our study, the binding energy varied from -46.70 to -47.36 kcal/ mol, showing better results compared to the P. betle phytocompounds (Table 5). The prediction of drug targets may assist in identifying novel targets for Diosgenin and Tigogenin, while forecasting structurally analogous compounds streamlines the drug design process targeting the DPP4 protein [20]. The current study employed the SBDD approach to identify and validate potential inhibitors against the DPP4 protein; however, certain limitations are associated with this method.…”

Section: Plos Onementioning

confidence: 99%

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From Flora to Pharmaceuticals: 100 new additions to angiosperms of Gafargaon subdistrict in Bangladesh and unraveling antidiabetic drug candidates targeting DPP4 through in silico approach

Ahmed,

Rahman

2024

PLoS ONE

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Addition to the angiosperm flora provides essential insights into the biodiversity of a region, contributing to ecological understanding and conservation planning. Gafargaon subdistrict under Mymensingh district in Bangladesh represents a diverse population of angiosperms with a multifaceted ecosystem that demands re-evaluation of the existing angiosperm diversity of Gafargaon to update the status of angiosperm taxa and facilitate their conservation efforts. With this endeavor, a total of 100 angiosperm taxa belonging to 90 genera and 46 families were uncovered as additional occurrence in Gafargaon. The species in the area showcased a variety of life forms, including 63 herbs, 14 shrubs, 14 trees, and 9 climbers. Among the recorded taxa, Chamaecostus cuspidatus (Nees & Mart.) C.D. Specht & D.W. Stev. was selected for antidiabetic drug design endeavor based on citation frequency and ethnomedicinal evidence. A total of 41 phytochemicals of C. cuspidatus were screened virtually, targeting the Dipeptidyl peptidase 4 protein through structure-based drug design approach, which unveiled two lead compounds, such as Tigogenin (-9.0 kcal/mol) and Diosgenin (-8.5 kcal/mol). The lead candidates demonstrated favorable pharmacokinetic and pharmacodynamic properties with no major side effects. Molecular dynamics simulation revealed notable stability and structural compactness of the lead compounds. Principal component analysis and Gibbs free energy landscape further supported the results of molecular dynamics simulation. Molecular mechanics-based MM/GBSA approach unraveled higher free binding energies of Diosgenin (-47.36 kcal/mol) and Tigogenin (-46.70 kcal/mol) over Alogliptin (-46.32 kcal/mol). The outcome of the present investigation would enrich angiosperm flora of Gafargaon and shed light on the role of C. cuspidatus to develop novel antidiabetic therapeutics to combat diabetes.

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Section: Plos Onementioning

confidence: 99%

“…Metformin, a widely prescribed drug for type 2 diabetes, is derived from Galega officinalis, exemplifying the utilization of plant-based compounds in modern medicine. These instances underscore phytochemicals' significant contribution to modern medicine, providing potent remedies for critical illnesses [20,21].…”

Section: Introductionmentioning

confidence: 99%