In Silico Molecular Docking Studies and Design of Dengue Virus Inhibitors

Ruba, Sehrish; Arooj, Mahira; Naz, Gul

doi:10.9790/3008-09211523

Cited by 4 publications

(1 citation statement)

References 35 publications

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“…Computer-aided drug design involves the identification and selection of the appropriate drug target [28]. Gama amino butyric acid aminotransferase (GABA AT ) was the target for the quinoxaline and thiadiazoles derivatives, and the three-dimensional structure of this protein was retrieved from Protein Data Bank (www.rcsb.…”

Section: Docking Study 221 Selection and Refinement Of Receptorsmentioning

confidence: 99%

Molecular docking and QSAR analysis of a few Gama amino butyric acid aminotransferase inhibitors

Abdulfatai

Uzairu²,

Shallangwa³

2018

Egyptian Journal of Basic and Applied Sciences

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Molecular docking and quantitative structure-activity relationship (QSAR) studies were carried out on 37 anticonvulsant compounds to develop a robust model for the prediction of anticonvulsant activities against Gama amino butyric acid aminotransferase (GABA AT) and to determine the dominant structural amino acid residues responsible for the binding affinity of the ligand-GABA AT complex. AutoDock Vina of PyRx virtual screening software was used to perform the molecular docking while Genetic function algorithm (GFA) was used to select the descriptors and to generate the correlation models that relate the structural features to the biological activities. The best binding affinity was found to be À11.9 Kcal/mol (compound 5a) while best QSAR model (model 1) was obtained with R 2 of 0.970192, an R 2 adj value of 0.963095, Q 2 LOO value of 0.947995 and R 2 pred of 0.813. These confirms the stability, reliability, robustness and predictability of the model. Our research has shown that the binding affinity generated was found to be better than the one reported by another researcher. And the high correlation coefficient, (R 2) shows that the model was reliable, robust and predictable. Our QSAR model and molecular docking results corroborate with each other (most especially in the area of binding affinity and atomic electronegativity of the inhibitors) and propose the directions for the design of new inhibitors with better activity against an enzyme that is responsible for epilepsy (GABAAT).

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Section: Docking Study 221 Selection and Refinement Of Receptorsmentioning

confidence: 99%