Comparative anti-Diabetic potential of phytocompounds from Dr. Duke's phytochemical and ethnobotanical database and standard antidiabetic drugs against diabetes hyperglycemic target proteins: an
            <i>in silico</i>
            validation

Jayabal, D; Jayanthi, S; Thirumalaisamy, R; Karthika, R; Iqbal, Muhammad Nasir

doi:10.1080/07391102.2023.2187231

Cited by 6 publications

(1 citation statement)

References 53 publications

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“…For coulombic interactions, a threshold radius of 9 was employed and nonbonded forces were ascertained utilizing RESPA integrator. Temperature and pressure were controlled using Nos e-Hoover chain thermostat and Martyna Tobias Klein chain barostat [27] were utilized with relaxation periods of one and two ps respectively. The trajectories were saved at intervals of 50 ps with 1.2 kcal/mol efficiency for post MD analysis.…”

Section: Simulationsmentioning

confidence: 99%

Computational Exploration and Molecular Dynamic Simulation for the Discovery of Antiviral Agents Targeting Newcastle Disease Virus

Ali,

Haq,

Imtiaz

et al. 2024

Preprint

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Newcastle disease (ND) is a viral infection that affects domestic and wild type birds especially poultry and establishing serious economic costs for poultry industry. Newcastle disease virus’ (NDV) HN membrane receptor is attractive therapeutic candidate, contributes to pathogenicity with various functions such as fusion and prevent viral self-agglutination to permit viral spread. No validated HN inhibitor has been reported yet. However, the purpose of current study was to determine potential compounds via pharmacophore-based screening of natural molecules to inhibit HN receptor of NDV. Physicochemical characteristics and phylogenetic analysis were determined to elucidate structural information and phylogeny of target protein across different species as well as members of gene family. Fill missing residues of HN target protein and evaluated via PROCHECK and VERIFY 3D. We employed shape and feature-based pharmacophore model and screen natural compound’s library through numerous scoring schemes. Top 48 hits with 0.8860 pharmacophore fit score were subjected towards structure-based molecular docking. Top 9 compounds was observed witihin the range of -8.9 to -7.5 kcal/mol binding score. Five best-fitting compounds in complex with HN receptor were subjected to predict biological activity and ADMET analysis. Top two hits were selected for MD simulations to validate binding modes and structural stability. Upon scrutinization, A1 (ZINC05223166) emerges as potential HN inhibitor to treat ND, necessitating further validation via clinical trials.

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Section: Simulationsmentioning

confidence: 99%