Molecular docking study of asafoetida phytoconstituents as 14?-demethylase and transpeptidase inhibitors
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Date
2022-11-24T00:00:00
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Publisher
Nova Science Publishers, Inc.
Abstract
Asafoetida, an oleo gum resin obtained from Ferula asafoetida of medicinal and nutritional importance. It has been traditionally used for the treatment of various ailments as spice and medicine from centuries. A number of phytoconstituents are present in Ferula asafoetida which are responsible for pharmacological properties. To evaluate to potential of Ferula asafoetida in the treatment of microbial infections, molecular modeling technique was utilized. 74 phytoconstituents of asafoetida were created from ACD Chem sketch software and PDBs for 14?-demethylase and transpeptidase were retrieved from RCSB PDB database. Docking studies were carried out using Mol Dock score software. All the prepared ligands were evaluated for drug likeliness properties using Swiss ADME. Among 74 compounds, Asacoumarin A was found to be good inhibitor of enzymes under investigation and can be a potential lead molecule for treatment of bacterial and fungal infections. � 2023 Nova Science Publishers, Inc.
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Keywords
Antibacterial, Antifungal, Asafoetida, Asocoumarin A, 14?- demethylase, Transpeptidase