ANTIFUNGAL ACTIVITY OF A SECONDARY METABOLITE OF AZADIRACHTA INDICA AND ITS DERIVATIVES – AN IN SILICO STUDY


Simhadri Vsdna Nagesh, Muniappan M, Kannan I, Viswanathan S

Abstract


 

 Objective: This study was aimed to inhibit the 1, 3 β-glucan synthase with azadirachtin or with the derivatives by docking method.

Methods: The homology model of the protein 1, 3 β glucan synthase was prepared with “easy modellar” using query sequence and template and it was validated with procheck of Ramachandran plot. The ligand was selected from the PubChem database, and the .sdf file was downloaded which was converted to another file format with open babel. The .pdb files of protein and ligand were uploaded for rough docking with iGEMDOCK, and finally, the accurate docking was made with autodock vina. The docked poses were visualized with PYMOL then saved. The derivatives of the ligand were generated with SWISS ADME, free online software, and selected the derivative for docking.

Results: The results obtained from iGEMDOCK and Autodock Vina were tabulated. It was found out that the Azadirachtin and the derivatives are effective in binding 1, 3 β Glucan synthase and thereby inhibiting the formation and integrity of fungal cell wall.

Conclusion: In this study, the secondary metabolite Azadirachtin and the derivatives are showing inhibitory action against the model protein 1, 3 β glucan synthase and it was suggested that the external application of the ligand and its derivatives can be used because of their poor oral bioavailability.


Keywords


Azadirachtin, 1, 3 β-Glucan synthase, Dermatophytes, Open babel, SWISS ADME, iGEMDOCK, Autodock vina.

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About this article

Title

ANTIFUNGAL ACTIVITY OF A SECONDARY METABOLITE OF AZADIRACHTA INDICA AND ITS DERIVATIVES – AN IN SILICO STUDY

Keywords

Azadirachtin, 1, 3 β-Glucan synthase, Dermatophytes, Open babel, SWISS ADME, iGEMDOCK, Autodock vina.

DOI

10.22159/ajpcr.2018.v11i1.22171

Date

01-01-2018

Additional Links

Manuscript Submission

Journal

Asian Journal of Pharmaceutical and Clinical Research
Vol 11 Issue 1 January 2018 Page: 175-184

Print ISSN

0974-2441

Online ISSN

2455-3891

Statistics

70 Views | 187 Downloads

Authors & Affiliations

Simhadri Vsdna Nagesh
Department of Pharmacology, Bharath University, Tagore Medical College and Hospital, Chennai, Tamil Nadu, India.
India

Muniappan M
Department of Pharmacology, Sree Balaji Medical College and Hospital, Chennai, Tamil Nadu, India
India

Kannan I
Department of Microbiology, Tagore Medical College and Hospital, Chennai, Tamil Nadu, India.
India

Viswanathan S
Department of Pharmacology, Meenakshi Medical, College and Hospital, Chennai, Tamil Nadu, India.
India


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