A COMPUTATIONAL APPROACH ON UNDERSTANDING STRUCTURAL INTERACTIONS OF ENVELOPE PROTEIN OF DENGUE VIRUS BOUND WITH SQUALENE, A PROTOTYPE ANTI-VIRAL COMPOUND
Journal Title: International Journal of Pharmacy and Pharmaceutical Sciences - Year 2019, Vol 11, Issue 1
Abstract
Objective: The objective of the work was to validate the structural binding affinity of Squalene with the envelope protein of Dengue virus by means of molecular simulations. Methods: Three-dimensional (3D) structure of dengue 2 virus envelope protein was retrieved from Protein Data Bank PDB and Squalene compound from the ZINC database. Molecular docking between the E protein and Squalene were carried out by means of Auto Dock 4.2. Results: Based on the study, it was observed that the binding/docking energy for the complex structure was calculated to be-5.55 kcal/mol. Critical residues to interact with E protein were scrutinized by analyzing the interface of the complex within 4 Å proximity. Residues such as Thr 48, Glu49, Ala 50, Val 130, Leu 135, Ser 186, Pro 187, Thr 189, Gly 190, Leu 191, Phe 193, Leu 198, Leu 207, Thr 268, Phe 279, Thr 280, Gly 281, His 282 and Leu 283 were found to be non-covalently located around the squalene. Conclusion: Scopes to design de novo anti-viral compounds to the dengue viruses by using squalene as a new class of template structure have also been concisely brought into fore.
Authors and Affiliations
Rajkuberan Chandrasekaran, Thirunavukkarasu Sivaraman, Sivaperumal Sivaramakrishnan, Jayasree J. S. Kumar
Keywords
Related Articles
- EP ID EP566074
- DOI 10.22159/ijpps.2019v11i1.29714
- Views 86
- Downloads 0
PHARMACOGNOSTICAL GENETIC BARCODING AND PHYTOCHEMICAL ANALYSIS ON LEAVES OF DALBERGIA VOLUBILIS ROXB.–AN EXTRA PHARMACOPOEIAL DRUG
Objective: The leaves of Biraskala have been reported for its ethnomedicinal claims for the management of aphthae, heart pain, menorrhagia and post-partum problem. Botanically it has been identified as Dalbergia volubili...
ANTIPYRETIC ACTIVITY OF ETHANOLIC EXTRACT OF LEAF AND BARK OF DIOSPYROS VIRGINIANA IN YEAST INDUCED PYREXIA
Objective: To evaluate the antipyretic effect of the ethanolic extract of leaf and bark of Diospyros virginiana Linn against brewer yeast induced pyrexia model in albino rats of both sexes was investigated.Methods: The P...
STUDY ON CAUSE–EFFECT RELATIONS AND OPTIMIZATION OF EXEMESTANE-LOADED NANOSTRUCTURED LIPID CARRIERS
Objective: Exemestane is an anti-breast cancer drug, possesses low water solubility and low permeability. This work aimed at the cause-effect relations and optimization of exemestane-loaded nanostructured lipid carriers...
FORMULATION AND EVALUATION OF COMPRESSION COATING FLOATING TABLETS OF CARVEDILOL PHOSPHATE ONCE DAILY DOSE
Objective: The rationale for the study was to develop a once-daily dose of immediate as well as a gastro-retentive form of carvedilol phosphate by compression coating floating technique.Methods: In the presented study th...
ISOLATION OF CUCURBITACIN-B FROM CUCUMIS CALLOSUS AND ITS HYPOGLYCEMIC EFFECT IN ISOLATED RAT ENTEROCYTES
Objective: The pericarp of fruits of Cucumis callous (Rottl.) Cogn. (Cucurbitaceae) is traditionally used for curing diabetes, epilepsy, and diarrhea. It has an active compound include Cucurbitacin-B (CuB), which acts as...