Theoretical study on molecular stability, reactivity, and drug potential of cirsilineol from DFT and molecular docking methods

Theoretical study on molecular stability, reactivity, and drug potential of cirsilineol from DFT and molecular docking methods

Molecular stability, chemical reactive sites, and global reactivity descriptors of cirsilineol have been investigated by using computational and molecular docking approaches. The density functional theory (DFT) was employed with the functional B3LYP/6–311++G(d,p). The lowest energy structure of cirs...

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Bibliographic Details
Main Authors: Tirth Raj Paneru, Manoj Kumar Chaudhary, Poonam Tandon, Tarun Chaudhary, Bhawani Datt Joshi
Format: Article
Language:English
Published: Elsevier 2024-06-01
Series:Chemical Physics Impact
Subjects:
Cirsilineol
Natural bond orbital
Reduced density gradient
Global reactivity
QTAIM
Aldose reductase
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022424001853

Internet

http://www.sciencedirect.com/science/article/pii/S2667022424001853

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