DOCKING STUDIES IN TARGET PROTEINS INVOLVED IN ANTIBACTERIAL ACTION MECHANISMS: ALKALOIDS ISOLATED FROM SCUTELLARIA GENUS

Sri Dharani R; Ranjitha R; Sripathi R; Ali Muhammad K S; Ravi S

doi:10.22159/ajpcr.2016.v9i5.12693

Authors

Sri Dharani R Department of chemistry, Karpagam University, coimbatore-641021
Ranjitha R Department of chemistry, Karpagam University, coimbatore-641021
Sripathi R Department of chemistry, Karpagam University, coimbatore-641021
Ali Muhammad K S Department of chemistry, Karpagam University, coimbatore-641021
Ravi S Department of chemistry, Karpagam University, coimbatore-641021

DOI:

https://doi.org/10.22159/ajpcr.2016.v9i5.12693

Abstract

Objective: In the present work, docking study was performed for 22 selected alkaloids isolated from the genus Scutellaria to evaluate their affinity to bacterial proteins that are known targets for many antibiotics with a different mechanism of action: Inhibitors of cell wall synthesis, inhibitors of nucleic acids synthesis and antimetabolites.

Methods: Molecular docking study was carried out using AutoDock 4.2 version and the visualization result using Chimera 1.10 and Discovery
Studio 4.5.

Result: Among the 22 alkaloids studied, with the DNA gyrase protein 1KZN and a dihydropteroate synthase enzyme 3TYE, the compound scutebarbatine E showed a docking score of âˆ’8.5 and âˆ’8.7 Kcal/mol, respectively, involving with hydrophilic and hydrophobic interactions. With respect to MurD ligase involved in cell wall synthesis 1UAG and 2X5O, the compound 6,7,nicotinyl scutebarbatine G fared well with a docking score of âˆ’10.1 and âˆ’10.2 Kcal/mol, respectively. Scutebarbatine G performed well with respect to 3UDI with binding scores of âˆ’9.3 K cal/mol.

Conclusion: Overall, it seems that for the selected alkaloids from the genus Scutellaria, the main mechanism of the action is the inhibition of cell wall
synthesis.

Keywords: Scutebarbatine, Alkaloids, Molecular docking, Antimicrobial studies.

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Author Biography

Ali Muhammad K S, Department of chemistry, Karpagam University, coimbatore-641021

Research Scholar, Department of Chemistry

Karpagam Academy of Higher education, Coimbatore-21

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