Molecular insights into a mechanism of resveratrol action using hybrid computational docking/CoMFA and machine learning approach

Pande, A. K.; Manchanda, Mahesh; Bhat, Hans Raj; Bairy, Partha Sarathi; Kumar, Neha; Gahtori, Prashant

doi:10.1080/07391102.2021.1910572

Cited by 7 publications

(1 citation statement)

References 43 publications

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“…The most crucial and sensitive stage for CoMFA and CoMSIA analysis is molecular alignment [16]. In this study, we create a straightforward alignment using the SYBYL-X 2.1 program [17]. Each molecular structure created using the sketching module was reduced using the relevant Gasteiger-Huckel atomic partial charges on the SYBYL-X 2.1 platform while subject to the standard Tripos force field [18].…”

Section: Molecular Modeling and Alignmentmentioning

confidence: 99%

Design of potential anti-cancer agents as COX-2 inhibitors, using 3D-QSAR modeling, molecular docking, oral bioavailability proprieties, and molecular dynamics simulation

Er-rajy,

El fadili,

Faris

et al. 2023

Anti-Cancer Drugs

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Modeling the structural properties of novel morpholine-bearing 1, 5-diaryl-diazole derivatives as potent COX-2 inhibitor, two proposed models based on CoMFA and CoMSIA were evaluated by external and internal validation methods. Partial least squares analysis produced statistically significant models with Q2 values of 0.668 and 0.652 for CoMFA and CoMSIA, respectively, and also a significant non-validated correlation coefficient R² with values of 0.882 and 0.878 for CoMFA and CoMSIA, respectively. Both models met the requirements of Golbraikh and Tropsha, which means that both models are consistent with all validation techniques. Analysis of the CoMFA and CoMSIA contribution maps and molecular docking revealed that the R1 substituent has a very significant effect on their biological activity. The most active molecules were evaluated for their thermodynamic stability by performing MD simulations for 100 ns; it was revealed that the designed macromolecular ligand complex with 3LN1 protein exhibits a high degree of structural and conformational stability. Based on these results, we predicted newly designed compounds, which have acceptable oral bioavailability properties and would have high synthetic accessibility.

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Section: Molecular Modeling and Alignmentmentioning

confidence: 99%