Virtual Analysis of Condensed Pyrimidine Derivatives as COX II Inhibitors Potential Anti-inflammatory Agents

2021 ◽  
pp. 5423-5426
Author(s):  
S. A. Khedkar ◽  
J. S. Patil ◽  
P. M. Sabale
Keyword(s):  
Molecular Docking ◽  
Therapeutic Agents ◽  
Vital Role ◽  
Present Communication ◽  
Pyrimidine Derivatives ◽  
Protein Targets ◽  
Docking Analysis ◽  
Virtual Analysis ◽  
Anti Inflammatory ◽  
Important Enzyme

Drug design and development is an interactive process includes process like molecular docking which involves virtual analysis of the derivatives against the protein targets. COXS are the groups of enzymes which plays vital role in the human process. COX II is important enzyme involved in the inflammation and can act as potential target for development of the potent anti-inflammatory agents. Pyrimidine is one of the most utilized heterocyclic scaffolds for the development of therapeutic agents due to its role in the nucleic acid and proteins in the human body. The present communication deals with docking analysis of virtually designed 58 condensed pyrimidine derivatives as potential anti-inflammatory agents. The derivatives were designed and virtually screened via molecular docking against the COX-II crystal structure to identically the potential leads.

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 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 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 selected phytochemicals on two SARS-CoV-2 targets

F1000Research ◽  
2020 ◽  
Vol 9 ◽  
pp. 1157
Author(s):  
Amaka Ubani ◽  
Francis Agwom ◽  
Oluwatoyin Ruth Morenikeji ◽  
Nathan Yakubu Shehu ◽  
Emmanuel Arinze Umera ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Affinity ◽  
Drug Formulation ◽  
Potential Candidate ◽  
Binding Affinities ◽  
Plant Origin ◽  
Protein Targets ◽  
Docking Analysis ◽  
Antiviral Activities

Background: The coronavirus spike (S) glycoprotein and M protease are two key targets that have been identified for vaccines and drug development against COVID-19. Methods: Virtual screening of some compounds of plant origin that have shown antiviral activities were carried out on the two targets, the M protease (PDB ID 6LU7) and S glycoprotein (PDB ID 6VSB), by docking with PyRx software. The binding affinities were compared with other compounds and drugs already identified as potential ligands for the M protease and S glycoprotein, 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. Results: The docking results revealed that scopadulcic acid and dammarenolic acid had the best binding affinity for the S glycoprotein and Mpro protein targets, respectively. Silybinin, through molecular docking, also demonstrated good binding affinity for both protein targets making it a potential candidate for further evaluation as repurposed candidate for SARS-CoV-2, with likelihood of having multitarget activity as it showed activities for both targets. Conclusions: The study proposes that scopadulcic acid and dammarenolic acid be further evaluated in vivo for drug formulation against SARS-COV-2 and possible repurposing of Silybinin for the management of COVIV-19.

scholarly journals Spectral, Anti-Inflammatory, Anti-Pyretic, Leishmanicidal, and Molecular Docking Studies, Against Selected Protein Targets, of a New Bisbenzylisoquinoline Alkaloid

2021 ◽  
Vol 9 ◽  
Author(s):  
Muhammad Alamzeb ◽  
William N. Setzer ◽  
Saqib Ali ◽  
Behramand Khan ◽  
Mamoon-Ur- Rashid ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Leishmania Major ◽  
Therapeutic Potential ◽  
Trna Synthetase ◽  
Leishmania Tropica ◽  
Paw Edema ◽  
Molecular Docking Study ◽  
Protein Targets ◽  
Matrix Metalloproteinase 1 ◽  
Anti Inflammatory

A new bisbenzylisoquinoline named as chondrofolinol (1) and four reported compounds (2–5) were isolated and characterized from the roots of Berberis glaucocarpa Stapf. Anti-inflammatory, anti-pyretic, and leishmanicidal studies were performed against carrageenan-induced paw edema, yeast-induced pyrexia, and the promastigotes of Leishmania tropica, respectively. The new compound significantly reduced the paw volume in carrageenan-induced paw edema and rectal temperature in yeast-induced pyrexia at 10 and 20 mg/ kg of body weight. Chondrofolinol caused almost 100% inhibition of the promastigotes of Leishmania tropica. All the compounds displayed minimal cytotoxicity against THP-1 monocytic cells. In order to ascertain the potential macromolecular targets of chondrofolinol responsible for the observed anti-inflammatory and anti-leishmanial activities, a molecular docking study was carried out on relevant protein targets of inflammation and Leishmania. Protein targets of human endoplasmic reticulum aminopeptidase 2 (ERAP2) and human matrix metalloproteinase-1 (MMP-1) for inflammation and protein targets of N-myristoyltransferase (NMT), tyrosyl-tRNA synthetase (TyrRS), and uridine diphosphate-glucose pyrophosphorylase (UGPase) for Leishmania major were selected after thorough literature search about protein targets responsible for inflammation and Leishmania major. Chondrofolinol showed excellent docking to ERAP2 and to MMP-1. The Leishmania major protein targets with the most favorable docking scores to chondrofolinol were NMT, TyrRS, and UGPase. The study indicated that bisbenzylisoquinoline and isoquinoline alkaloids possess anti-pyretic, anti-inflammatory, and anti-leishmanial properties with minimal cytotoxicity and therefore, need to be further explored for their therapeutic potential.

scholarly journals Molecular docking analysis of furfural and isoginkgetin with heme oxygenase I and PPARγ

2021 ◽  
Vol 17 (2) ◽  
pp. 356-362
Author(s):  
Preetha Santhakumar ◽  
Keyword(s):  
Molecular Docking ◽  
Cascade Process ◽  
Docking Analysis ◽  
Target Proteins ◽  
Hydrogen Bond Interactions ◽  
Tnf Α ◽  
Anti Inflammatory ◽  
Factor Α ◽  
Necrosis Factor ◽  
Molecular Docking Analysis

Inflammatory is cascade process triggered by pro-inflammatory cytokines and anti-inflammatory. In the present study anti-inflammatory activity of Stachydrine and Sakuranetin were studied against the inflammatory target proteins IL-6 and TNF-α by using molecular docking analysis. Both compounds showed the good binding with selected target proteins. Compared to Sakuranetin, the Stachydrine have lowest binding energy and good hydrogen bond interactions. Hence results of study indicated that Stachydrine possessed high and specific inhibitory activity on tumor necrosis factor-α and interleukin-6.

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