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

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.

scholarly journals Molecular docking analysis of netropsin and novobiocin with the viral protein targets HABD, MTD and RCD

2019 ◽  
Vol 15 (4) ◽  
pp. 233-239
Author(s):  
Afaf S. Alwabli ◽  
◽  
Sana G. Alattas ◽  
Alawiah M. Alhebshi ◽  
Nidal M. Zabermawi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Viral Protein ◽  
Protein Targets ◽  
Docking Analysis ◽  
Molecular Docking Analysis

scholarly journals Molecular Docking Analysis Of Some Phytochemicals On Two SARS-CoV-2 Targets: Potential Lead Compounds Against Two Target Sites of SARS-CoV-2 Obtained from Plants

2020 ◽  
Author(s):  
Amaka Ubani ◽  
Francis Agwom ◽  
Oluwatoyin RuthMorenikeji ◽  
Shehu Nathan ◽  
Pam Luka ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Affinity ◽  
Potential Candidate ◽  
Binding Affinities ◽  
Protein Targets ◽  
Docking Analysis ◽  
Lead Compounds ◽  
Target Sites ◽  
Antiviral Activities ◽  
Molecular Docking Analysis

AbstractCOV spike (S) glycoprotein and Mpro are two key targets that have been identified for vaccines and drug development against the COVID-19 disease. Virtual screening of some compounds of plants origin that have shown antiviral activities were carried out on the two targets, 6lu7 and 6vsb by docking with the PyRx software. The binding affinities were compared with other compounds and drugs already identified as potential ligands for 6lu7 and 6vsb as well as Chloroquine and hydroxychloroquine. The docked compounds with best binding affinities were also filtered for drug likeness using the SwissADME and PROTOX platforms on the basis of Physicochemical properties and toxicity respectively. The docking results revealed that scopodulcic acid and dammarenolic acid had the best binding affinity on the s-glycoprotein and Mpro protein targets respectively. Silybinin also demonstrated a good binding affinity to both protein targets making it a potential candidate for further evaluation as repurposed candidate for SARS COV2 with likelihood of having a multitarget activity.

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

2020 ◽  
Vol 16 (11) ◽  
pp. 888-892
Author(s):  
Selvaraj Jayaraman ◽  
Keyword(s):  
Molecular Docking ◽  
Analysis Data ◽  
Hexadecanoic Acid ◽  
Human Tumour ◽  
Brca1 Protein ◽  
Docking Analysis ◽  
Tumour Suppression ◽  
Molecular Docking Analysis

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.

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

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.

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

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.

scholarly journals Cytotoxicity and molecular docking analysis of racemolactone I, a new sesquiterpene lactone isolated from Inula racemosa

2021 ◽  
Vol 59 (1) ◽  
pp. 943-954
Author(s):  
Perwez Alam ◽  
Rama Tyagi ◽  
Mohammad Abul Farah ◽  
Md. Tabish Rehman ◽  
Afzal Hussain ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Sesquiterpene Lactone ◽  
Docking Analysis ◽  
Inula Racemosa ◽  
Molecular Docking Analysis
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