Molecular docking analysis of the BRCA1 protein with compounds from Justica adhatoda L

BRCA1 is a human tumour suppression gene. Therefore, it is of interest to document the Molecular docking analysis data of the BRCA1 protein with compounds from Justica adhatoda L (adhatoda). We report that Amrinone, Hexadecanoic acid, Pyrazinamide & Vasicinone have acceptable binding features with the BRCA1 protein for further consideration.

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Molecular docking analysis of phytocompounds from Acacia farnesiana with protein targets linked to bronchitis

Bioinformation ◽

10.6026/97320630017557 ◽

2021 ◽

Vol 17 (5) ◽

pp. 557-567

Author(s):

Mallikarjun S Beelagi ◽

Keyword(s):

Molecular Docking ◽

Drug Targets ◽

Acute Bronchitis ◽

Analysis Data ◽

Dna Topoisomerase ◽

Protein Targets ◽

Docking Analysis ◽

Acacia Farnesiana ◽

Bronchial Inflammation ◽

Molecular Docking Analysis

Acute bronchitis is a lower respiratory tract lung infection that causes bronchial inflammation. The known protein drug targets are peptidoglycan D, Dtranspeptidase, and DNA topoisomerase 4 subunit A for bronchitis linked infections. These are the membrane associated macromolecules which takes a major role in the formation of cell wall membrane by synthesising the cross-linked peptidoglycan. Therefore, it is of interest to design molecules with improved binding features with these protein targets. Hence, we document the molecular docking analysis data of four phytocompounds from Acacia farnesiana having optimal binding features with these targets linked to bronchitis for further consideration.

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Molecular docking analysis of compounds from Justica adhatoda L with glycogen synthase kinase-3 β

Bioinformation ◽

10.6026/97320630016893 ◽

2020 ◽

Vol 16 (11) ◽

pp. 893-899

Author(s):

Selvaraj Jayaraman ◽

Keyword(s):

Diabetes Mellitus ◽

Type 2 Diabetes ◽

Molecular Docking ◽

Glycogen Synthase ◽

Analysis Data ◽

Glycogen Synthase Kinase ◽

Glycogen Synthase Kinase 3 ◽

Docking Analysis ◽

Molecular Docking Analysis

Type 2 diabetes mellitus (T2DM) is linked with Glycogen synthase kinase-3 β.Therefore, it is ofinterest to document molecular docking analysis data of compounds from Justica adhatoda L with glycogen synthase kinase-3 β. We report the binding features of ethambutol, pyrazinamide, stigmasterol and vasicoline with GSK-3 β.

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Molecular docking analysis of azithromycin and hydroxychloroquine with spike surface glycoprotein of SARS-CoV-2

Bioinformation ◽

10.6026/97320630017011 ◽

2021 ◽

Vol 17 (1) ◽

pp. 11-22

Author(s):

Jitender Singh ◽

Keyword(s):

Molecular Docking ◽

Molecular Modelling ◽

Analysis Data ◽

Surface Glycoprotein ◽

Docking Analysis ◽

Molecular Docking Analysis

Millions of people are affected by COVID-19 since the last quarter of 2019. Treatment using hydroxychloroquine (HCQ) as monotherapy in combination with azithromycin (HCQ-AZ) were administered at several clinical centres to patients tested positive to the virus across continents. Therefore, it is of interest to document the molecular docking analysis data of azithromycin and hydroxychloroquine drug with the spike surface glycoprotein of novel COVID-19. Thus, we report the molecular modelling docking based structural binding features of HCQ-AZ with the spike surface glycoprotein of COVID-19 for further evaluation in this regard.

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