2,4,6-Trimethoxy chalcone derivatives: an integrated study for redesigning novel chemical entities as anticancer agents through QSAR, molecular docking, ADMET prediction, and computational simulation

Chitre, Trupti S.; Mandot, Aayush M.; Bhagwat, Ramali D.; Londhe, Nikhil D.; Suryawanshi, Atharva R.; Hirode, Purvaj V.; Bhatambrekar, Aniket L.; Choudhari, Somdutta Y.

doi:10.1080/07391102.2024.2309644

Journal of Biomolecular Structure and Dynamics

2024

DOI: 10.1080/07391102.2024.2309644

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2,4,6-Trimethoxy chalcone derivatives: an integrated study for redesigning novel chemical entities as anticancer agents through QSAR, molecular docking, ADMET prediction, and computational simulation

Trupti S. Chitre,

Aayush M. Mandot,

Ramali D. Bhagwat

et al.

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Rational design of some 1,3,4 trisubstituted pyrazole-thiazole derivatives to serve as MtInhA inhibitors using QSAR, ADMET, molecular docking, MM-GBSA, and molecular dynamics simulations approach

Mhetre,

Bhatambrekar,

Priya

et al. 2024

Chemical Physics Impact

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Rational design of some 1,3,4 trisubstituted pyrazole-thiazole derivatives to serve as MtInhA inhibitors using QSAR, ADMET, molecular docking, MM-GBSA, and molecular dynamics simulations approach

Mhetre,

Bhatambrekar,

Priya

et al. 2024

Chemical Physics Impact

View full text Add to dashboard Cite

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2,4,6-Trimethoxy chalcone derivatives: an integrated study for redesigning novel chemical entities as anticancer agents through QSAR, molecular docking, ADMET prediction, and computational simulation

Cited by 1 publication

References 65 publications

Rational design of some 1,3,4 trisubstituted pyrazole-thiazole derivatives to serve as MtInhA inhibitors using QSAR, ADMET, molecular docking, MM-GBSA, and molecular dynamics simulations approach

Rational design of some 1,3,4 trisubstituted pyrazole-thiazole derivatives to serve as MtInhA inhibitors using QSAR, ADMET, molecular docking, MM-GBSA, and molecular dynamics simulations approach

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