scholarly journals Phytochemicals as potential drug candidates for targeting SARS CoV 2 proteins, an in silico study

VirusDisease ◽  
2021 ◽  
Author(s):  
Anish Nag ◽  
Ritesh Banerjee ◽  
Rajshree Roy Chowdhury ◽  
Chandana Krishnapura Venkatesh
Keyword(s):  
In Silico ◽  
Potential Drug ◽  
Drug Candidates ◽  
In Silico Study

An in silico study: Novel targets for potential drug and vaccine design against drug resistant H. pylori

2018 ◽  
Vol 122 ◽  
pp. 156-161 ◽  
Author(s):  
Chiranjeevi Pasala ◽  
Chandra Sekhar Reddy Chilamakuri ◽  
Sudheer Kumar Katari ◽  
Ravina Madhulitha Nalamolu ◽  
Aparna R. Bitla ◽  
...  
Keyword(s):  
In Silico ◽  
Vaccine Design ◽  
Drug Resistant ◽  
Potential Drug ◽  
In Silico Study ◽  
Novel Targets ◽  
H Pylori

scholarly journals Interaction of Drug Candidates with Various SARS-CoV-2 Receptors: An in Silico Study to Combat COVID-19

2020 ◽  
Vol 19 (11) ◽  
pp. 4567-4575 ◽  
Author(s):  
Romulo O. Barros ◽  
Fabio L. C. C. Junior ◽  
Wildrimak S. Pereira ◽  
Neiva M. N. Oliveira ◽  
Ricardo M. Ramos
Keyword(s):  
In Silico ◽  
Drug Candidates ◽  
In Silico Study

scholarly journals Drug Repurposing to Identify Therapeutics Against COVID 19 with SARS-Cov-2 Spike Glycoprotein and Main Protease as Targets: An in Silico Study

2020 ◽  
Author(s):  
arun kumar ◽  
Sharanya C.S ◽  
Abhithaj J ◽  
Sadasivan C
Keyword(s):  
In Silico ◽  
Drug Repurposing ◽  
Spike Protein ◽  
Receptor Binding Domain ◽  
Drug Candidates ◽  
Protein Receptor ◽  
Main Protease ◽  
In Silico Study ◽  
Molecular Modeling And Docking ◽  
Different Parts

<p>The total cases of novel corona virus (SARS-CoV-2) infections is more than one million and total deaths recorded is more than fifty thousand. The research for developing vaccines and drugs against SARS-CoV-2 is going on in different parts of the world. Aim of the present study was to identify potential drug candidates against SARS-CoV-2 from existing drugs using <i>in silico</i> molecular modeling and docking. The targets for the present study was the spike protein and the main protease of SARS-CoV-2. The study was able to identify some drugs that can either bind to the spike protein receptor binding domain or the main protease of SARS-CoV-2. These include some of the antiviral drugs. These drugs might have the potential to inhibit the infection and viral replication.</p>

scholarly journals Potential natural inhibitors of xanthine oxidase and HMG-CoA reductase in cholesterol regulation: in silico analysis

2021 ◽  
Vol 21 (1) ◽  
Author(s):  
Rishab Marahatha ◽  
Saroj Basnet ◽  
Bibek Raj Bhattarai ◽  
Prakriti Budhathoki ◽  
Babita Aryal ◽  
...  
Keyword(s):  
Secondary Metabolites ◽  
Xanthine Oxidase ◽  
In Silico ◽  
Heart Diseases ◽  
Cholesterol Biosynthesis ◽  
Ligand Docking ◽  
In Vitro Assays ◽  
Potential Drug ◽  
Drug Candidates ◽  
Rate Limiting

Abstract Background Hypercholesterolemia has posed a serious threat of heart diseases and stroke worldwide. Xanthine oxidase (XO), the rate-limiting enzyme in uric acid biosynthesis, is regarded as the root of reactive oxygen species (ROS) that generate atherosclerosis and cholesterol crystals. β-Hydroxy β-methylglutaryl-coenzyme A reductase (HMGR) is a rate-limiting enzyme in cholesterol biosynthesis. Although some commercially available enzyme inhibiting drugs have effectively reduced cholesterol levels, most of them have failed to meet potential drug candidates’ requirements. Here, we have carried out an in-silico analysis of secondary metabolites that have already shown good inhibitory activity against XO and HMGR in a wet lab setup. Methods Out of 118 secondary metabolites reviewed, sixteen molecules inhibiting XO and HMGR were selected based on the IC50 values reported in in vitro assays. Further, receptor-based virtual screening was carried out against secondary metabolites using GOLD Protein-Ligand Docking Software, combined with subsequent post-docking, to study the binding affinities of ligands to the enzymes. In-silico ADMET analysis was carried out to explore their pharmacokinetic properties, followed by toxicity prediction through ProTox-II. Results The molecular docking of amentoflavone (GOLD score 70.54, ∆G calc. = − 10.4 Kcal/mol) and ganomycin I (GOLD score 59.61, ∆G calc. = − 6.8 Kcal/mol) displayed that the drug has effectively bound at the competitive site of XO and HMGR, respectively. Besides, 6-paradol and selgin could be potential drug candidates inhibiting XO. Likewise, n-octadecanyl-O-α-D-glucopyranosyl (6′ → 1″)-O-α-D-glucopyranoside could be potential drug candidates to maintain serum cholesterol. In-silico ADMET analysis has shown that these sixteen metabolites were optimal within the categorical range compared to commercially available XO and HMGR inhibitors, respectively. Toxicity analysis through ProTox-II revealed that 6-gingerol, ganoleucoin K, and ganoleucoin Z are toxic for human use. Conclusion This computational analysis supports earlier experimental evidence towards the inhibition of XO and HMGR by natural products. Further study is necessary to explore the clinical efficacy of these secondary molecules, which might be alternatives for the treatment of hypercholesterolemia.

IN SILICO STUDY OF THE INTERACTION BETWEEN HUMAN 5-HT2C RECEPTOR AND ANTIDEPRESSANT DRUG CANDIDATES

2020 ◽  
pp. 42-49
Author(s):  
Rômulo Oliveira Barros ◽  
Jhonatan Matheus Sousa Costa ◽  
Wildrimak de Souza Pereira ◽  
Diego da Silva Mendes ◽  
Fábio Luis Cardoso Costa Júnior ◽  
...  
Keyword(s):  
In Silico ◽  
Antidepressant Drug ◽  
Drug Candidates ◽  
In Silico Study

Evaluation of Natural Compound as a Potential Drug Against DENV Non-structural Proteins: In silico Study

2014 ◽  
Vol 9 (3) ◽  
pp. 131-141
Author(s):  
Akhilesh Upgade ◽  
Anusha Bhaskar ◽  
P. Kumarasamy
Keyword(s):  
In Silico ◽  
Natural Compound ◽  
Structural Proteins ◽  
Potential Drug ◽  
In Silico Study

scholarly journals In-Silico Analysis of Secondary Metabolites that Modulates Enzymes of Cholesterol Target

2020 ◽  
Author(s):  
Rishab Marahatha ◽  
Saroj Basnet ◽  
Bibek Raj Bhattarai ◽  
Prakriti Budhathoki ◽  
Babita Aryal ◽  
...  
Keyword(s):  
Secondary Metabolites ◽  
In Silico ◽  
Heart Diseases ◽  
Cholesterol Biosynthesis ◽  
In Silico Analysis ◽  
Ligand Docking ◽  
Potential Drug ◽  
Drug Candidates ◽  
Rate Limiting

AbstractHypercholesterolemia has posed a serious threat of heart diseases and stroke worldwide. Xanthine oxidase (XO), the rate-limiting enzyme in uric acid biosynthesis, is regarded as the root of reactive oxygen species (ROS) that generates atherosclerosis and cholesterol crystals. β-Hydroxy β-methylglutaryl-coenzyme A reductase (HMGR) is a rate-limiting enzyme in cholesterol biosynthesis. Although some commercially available enzyme inhibiting drugs have effectively reduced the cholesterol level, most of them have failed to meet the requirements of being apt drug candidates. Here, we have carried out an in-silico analysis of secondary metabolites that have already shown good inhibitory activity against XO and HMGR. Out of 118 secondary metabolites reviewed, sixteen molecules inhibiting XO and HMGR were taken based on IC50 values reported in vitro assays. Further, receptor-based virtual screening was carried out against secondary metabolites using GOLD Protein-Ligand Docking Software, combined with subsequent post-docking, to study the binding affinities of ligands to the enzymes. In-Silico ADMET analysis was carried out to study their pharmacokinetic properties, followed by toxicity prediction through ProTox-II. The molecular docking of amentoflavone (1) (GOLD score 70.54), and ganomycin I (9) (GOLD score 59.61) evinced that the drug has effectively bind at the competitive site of XO and HMGR, respectively. Besides, 6-paradol (3) and selgin (4) could be potential drug candidates to inhibit XO. Likewise, n-octadecanyl-O-α-D-glucopyranosyl(6’→1”)-O-α-D-glucopyranoside (10) could be potential drug candidates to maintain serum cholesterol. In-silico ADMET analysis showed that the sixteen metabolites were optimal within the categorical range in comparison to commercially available XO and HMGR inhibitors, respectively. Toxicity analysis through Protox-II revealed that 6-gingerol (2), ganoleucoin K (11), and ganoleucoin Z (12) are toxic for human use. This computational analysis supports earlier experimental evidence towards the inhibition of XO and HMGR by natural products. Further study is necessary to explore the clinical efficacy of these secondary molecules, which might be alternatives for the treatment of hypercholesterolemia.Graphical abstract

scholarly journals Drug Repurposing to Identify Therapeutics Against COVID 19 with SARS-Cov-2 Spike Glycoprotein and Main Protease as Targets: An in Silico Study

2020 ◽  
Author(s):  
arun kumar ◽  
Sharanya C.S ◽  
Abhithaj J ◽  
Sadasivan C
Keyword(s):  
In Silico ◽  
Drug Repurposing ◽  
Spike Protein ◽  
Receptor Binding Domain ◽  
Drug Candidates ◽  
Protein Receptor ◽  
Main Protease ◽  
In Silico Study ◽  
Molecular Modeling And Docking ◽  
Different Parts

<p>The total cases of novel corona virus (SARS-CoV-2) infections is more than one million and total deaths recorded is more than fifty thousand. The research for developing vaccines and drugs against SARS-CoV-2 is going on in different parts of the world. Aim of the present study was to identify potential drug candidates against SARS-CoV-2 from existing drugs using <i>in silico</i> molecular modeling and docking. The targets for the present study was the spike protein and the main protease of SARS-CoV-2. The study was able to identify some drugs that can either bind to the spike protein receptor binding domain or the main protease of SARS-CoV-2. These include some of the antiviral drugs. These drugs might have the potential to inhibit the infection and viral replication.</p>

Direct Keap1-kelch inhibitors as potential drug candidates for oxidative stress-orchestrated diseases: A review on In silico perspective

2021 ◽  
Vol 167 ◽  
pp. 105577
Author(s):  
Ibrahim Damilare Boyenle ◽  
Ukachi Chiamaka Divine ◽  
Rofiat Adeyemi ◽  
Kehinde Sulaimon Ayinde ◽  
Olamide Tosin Olaoba ◽  
...  
Keyword(s):  
Oxidative Stress ◽  
In Silico ◽  
Potential Drug ◽  
Drug Candidates
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