scholarly journals In Silico Docking Analysis Revealed the Potential of Phytochemicals Present in Phyllanthus Amarus and Andrographis Paniculata, Used in Ayurveda Medicine in Inhibiting SARS-CoV-2

2020 ◽  
Author(s):  
Shridhar Hiremath ◽  
Vinay Kumar H D ◽  
Nandan M ◽  
Mantesh M ◽  
Shankarappa K S ◽  
...  
Keyword(s):  
In Silico ◽  
Andrographis Paniculata ◽  
Phyllanthus Amarus ◽  
Autodock Vina ◽  
Docking Analysis ◽  
S Protein ◽  
In Silico Docking ◽  
Pharmacokinetic Properties

No therapeutics and vaccines are available against SARS-CoV-2 at present. In the current study we have made an attempt to provide preliminary evidences for interaction of 35 phytochemicals from two plants (<i>Phyllanthus amarus </i>and <i>Andrographis paniculata</i> used in Ayurveda<i>)</i> with SARS-CoV-2 proteins (S protein, 3CLpro, PLpro and RdRp) through <i>in silico</i> docking analysis. The docking was performed with the aid of AutoDock Vina and ADME and other pharmacokinetic properties were predicted using SWISSADME and admetSAR

scholarly journals In Silico Docking Analysis Revealed the Potential of Phytochemicals Present in Phyllanthus Amarus and Andrographis Paniculata, Used in Ayurveda Medicine in Inhibiting SARS-CoV-2

2020 ◽  
Author(s):  
Shridhar Hiremath ◽  
Vinay Kumar H D ◽  
Nandan M ◽  
Mantesh M ◽  
Shankarappa K S ◽  
...  
Keyword(s):  
In Silico ◽  
Andrographis Paniculata ◽  
Phyllanthus Amarus ◽  
Autodock Vina ◽  
Docking Analysis ◽  
S Protein ◽  
In Silico Docking ◽  
Pharmacokinetic Properties

No therapeutics and vaccines are available against SARS-CoV-2 at present. In the current study we have made an attempt to provide preliminary evidences for interaction of 35 phytochemicals from two plants (<i>Phyllanthus amarus </i>and <i>Andrographis paniculata</i> used in Ayurveda<i>)</i> with SARS-CoV-2 proteins (S protein, 3CLpro, PLpro and RdRp) through <i>in silico</i> docking analysis. The docking was performed with the aid of AutoDock Vina and ADME and other pharmacokinetic properties were predicted using SWISSADME and admetSAR

scholarly journals In vitro toxicity and in silico docking analysis of two novel selective AH-receptor modulators

2018 ◽  
Vol 52 ◽  
pp. 178-188 ◽  
Author(s):  
Selma Mahiout ◽  
Sara Giani Tagliabue ◽  
Atefeh Nasri ◽  
Iyekhoetin Matthew Omoruyi ◽  
Lars Pettersson ◽  
...  
Keyword(s):  
In Silico ◽  
In Vitro Toxicity ◽  
Ah Receptor ◽  
Docking Analysis ◽  
In Silico Docking ◽  
Receptor Modulators

scholarly journals in Silico Docking and Molecular Dynamic Simulation of 3-Dehydroquinate Dehydratase from Mycobacterium Tuberculosis Through Virtual Screening and Pharmacokinetics Studies

2020 ◽  
Author(s):  
Mustafa Alhaji Isa ◽  
Muhammad M Ibrahim
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Virtual Screening ◽  
Molecular Dynamic ◽  
In Silico ◽  
Md Simulation ◽  
Binding Energies ◽  
In Silico Docking ◽  
Pharmacokinetic Properties

The 3-hydroquinate synthase (DHQase) is an enzyme that catalyzes the third step of the shikimate pathway in <i>Mycobacterium tuberculosis</i> (MTB), by converting 3-dehydroquinate into 3-dehydroshikimate. In this study, the novel inhibitors of DHQase from MTB was identified using in silico approach. The crystal structure of DHQase bound to 1,3,4-trihydroxy-5-(3-phenoxypropyl)-cyclohexane-1-carboxylic acid (CA) obtained from the Protein Data Bank (PDB ID: 3N76). The structure prepared through energy minimization and structure optimization. A total of 9699 compounds obtained from Zinc and PubChem databases capable of binding to DHQase and subjected to virtual screening through Lipinski’s rule of five and molecular docking analysis. Eight (8) compounds with good binding energies, ranged between ─8.99 to ─8.39kcal/mol were selected, better than the binding energy of ─4.93kcal/mol for CA and further filtered for pharmacokinetic properties (Absorption, Distribution, Metabolism, Excretion, and Toxicity or ADMET). Five compounds (ZINC14981770, ZINC14741224, ZINC14743698, ZINC13165465, and ZINC8442077) which had desirable pharmacokinetic properties selected for molecular dynamic (MD) simulation and molecular generalized born surface area (MM-GBSA) analyses. The results of the analyses showed that all the compounds formed stable and rigid complexes after the 50ns MD simulation and also had a lower binding as compared to CA. Therefore, these compounds considered as good inhibitors of MTB after in vitro and in vivo validation.”

scholarly journals ANTI-PARKINSON POTENTIAL OF PERSEA AMERICANA SEED EXTRACTS THROUGH IN-SILICO DOCKING STUDY

2020 ◽  
pp. 152-155
Author(s):  
RACHAEL EVANGELINE ◽  
NIHAL AHMED
Keyword(s):  
Binding Energy ◽  
Hydrogen Bonds ◽  
In Silico ◽  
Water Extract ◽  
Docking Study ◽  
Persea Americana ◽  
Ligand Docking ◽  
Docking Analysis ◽  
In Silico Docking ◽  
Free Binding Energy

Objective: The aim of this study is to investigate the potential of Persea americana extracts for their Anti-Parkinson application through an in-silico docking study. Methods: PubChem and protein data bank databases were used to retrieve 3D structures. AutoDock4 was used to perform protein-ligand docking analysis. PyMOL was used to visualize the docking results. Results: Among the 30 ligand, the highest affinity was demonstrated by Hesperidin with a free binding energy of −6.8 kcal/mol and formation of five hydrogen bonds. The second highest significance was demonstrated by Biphenyl 4-(4-diethylaminobenzylidenamino) with a free binding energy of −5.9 kcal/mol with the formation of 2 hydrogen bonds. Among the three sets of phytochemicals from different solvent extracts, water extract demonstrated the highest potential as Anti-Parkinson active. Conclusion: P. americana extracts were analyzed for their Anti-Parkinson potential, and among the three extracts, the aqueous extract was predicted to have significant Anti-Parkinson potential, based on in silico docking analysis, due to the presence of active phytochemicals such as Hesperidin and others.

scholarly journals Synthesis, Characterization, Antibacterial Activity, and Computer-Aided Design of Novel Quinazolin-2,4-dione Derivatives as Potential Inhibitors Against Vibrio cholerae

2020 ◽  
Vol 16 ◽  
pp. 117693431989759 ◽  
Author(s):  
Mohamed El-Naggar ◽  
Mahmoud Eldeeb Mohamed ◽  
Ahmed Mohamed Mosallam ◽  
Wesam Salem ◽  
Huda RM Rashdan ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Vibrio Cholerae ◽  
In Silico ◽  
Computer Aided Design ◽  
Pharmaceutical Chemistry ◽  
Strong Interactions ◽  
Bacterial Disease ◽  
In Silico Docking ◽  
Pharmacokinetic Properties

Cholera is a bacterial disease featured by dehydration and severe diarrhea. It is mainly caused by alimentary infection with Vibrio cholerae. Due to the wide applicability of quinazolin-2,4-dione compounds in medicinal and pharmaceutical chemistry, a new series of N-containing heterocyclic compounds was synthesized. We used the in silico docking method to test the efficacy of quinazolin-2,4-dione compounds in the prevention of cholera in humans. The newly synthesized compounds showed strong interactions and good binding affinity to outer membrane protein OmpU. Moreover, the pharmacokinetic properties of the newly synthesized compounds, such as absorption, distribution, metabolic, excretion, and toxicity (ADMET), were predicted through in silico methods. Compounds with acceptable pharmacokinetic properties were tested as novel ligand molecules. The synthesized compounds were evaluated in vitro for their antibacterial activity properties against Gram-negative Escherichia coli O78 strain using the minimum inhibition concentration (MIC) method. Compounds 2 and 6 showed reproducible, effective antibacterial activity. Hence, our study concludes that the quinazolin-2,4-dione derivatives 1 to 8 may be used as promising drug candidates with potential value for the treatment of cholera disease.

Sign in / Sign up

Export Citation Format

Share Document