SYNTHESIS, CRYSTAL STUDIES AND PHARMACOLOGICAL ROLE PREDICTION OF 3-IODO-2- METHYL-1 PHENYL SULFONYL-1H INDOLE


C Rama Thilagam, S Vijaya Sri, Waheeta Hopper, V Mani Vannan, P.r Uma Rani

Abstract


ABSTRACT
Objective: Indole-based compounds have established many pharmacological applications. Indole acts as a starting compound for various medicinal
preparations. Our objective is to determine the possible pharmacological roles of our crystallized indole-based ligand using computational approach.
The activities studied are antibacterial, antitubercular, and antimelanoma.
Methods: The structure of the indole compound, CR2 was studied using single crystal X-ray diffraction technique. To predict the pharmacological
activities, the structure-based docking method was followed. The protein targets were selected based on their important biological role in each
activity mentioned above. The interactions between the targets and the crystal ligand were studied using a generic based docking algorithm. The
significant pharmacophore features of the ligand were also reported.
Results: The ligand showed bonded and non-bonded interactions with the crucial amino acid residues of the active site of each target. The interactions
and the binding energies were quite comparable to the targets’ natural ligands.
Conclusion: We suggest through the computational approaches that the ligand may have antitubercular, antibacterial, and antimelanoma activities
with respect to the targets considered. The new insights of this compound as predicted by the computational methods are believed to provide a
platform for the futuristic pharmacological activities of this compound that can be further considered for wet lab techniques.
Keywords: Indole, Dihydrofolate reductase, DNA gyrase, Human B-Raf kinase, Docking, Pharmacophore, Single crystal X-ray diffraction.


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About this article

Title

SYNTHESIS, CRYSTAL STUDIES AND PHARMACOLOGICAL ROLE PREDICTION OF 3-IODO-2- METHYL-1 PHENYL SULFONYL-1H INDOLE

DOI

10.22159/ajpcr.2017.v10i3.16231

Date

01-03-2017

Additional Links

Manuscript Submission

Journal

Asian Journal of Pharmaceutical and Clinical Research
Vol 10 Issue 3 March 2017 Page: 341-346

Print ISSN

0974-2441

Online ISSN

2455-3891

Statistics

103 Views | 94 Downloads

Authors & Affiliations

C Rama Thilagam
D.G. VAISHNAV COLLEGE (AUTONOMOUS), CHENNAI,ARUMBAKKAM,INDIA.
India

S Vijaya Sri

Waheeta Hopper

V Mani Vannan

P.r Uma Rani


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