scholarly journals In silico and in vitro evaluation of kaempferol as a potential inhibitor of the SARS‐CoV ‐2 main protease ( 3CLpro )

2021 ◽  
Author(s):  
Abbas Khan ◽  
Wang Heng ◽  
Yanjing Wang ◽  
Jingfei Qiu ◽  
Xiaoyong Wei ◽  
...  
Keyword(s):  
In Silico ◽  
In Vitro Evaluation ◽  
Potential Inhibitor ◽  
Main Protease

Virtual Screening, Molecular docking and in-silico ADME-Tox analysis for identification of potential main protease (Mpro) enzyme inhibitors

2020 ◽  
Vol 18 ◽  
Author(s):  
Debadash Panigrahi ◽  
Ganesh Prasad Mishra
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
In Silico ◽  
Data Bank ◽  
Future Research ◽  
Reference Compound ◽  
Unexpected Death ◽  
Main Protease ◽  
In Silico Admet

Objective:: Recent pandemic caused by SARS-CoV-2 described in Wuhan China in December-2019 spread widely almost all the countries of the world. Corona virus (COVID-19) is causing the unexpected death of many peoples and severe economic loss in several countries. Virtual screening based on molecular docking, drug-likeness prediction, and in silico ADMET study has become an effective tool for the identification of small molecules as novel antiviral drugs to treat diseases. Methods:: In the current study, virtual screening was performed through molecular docking for identifying potent inhibitors against Mpro enzyme from the ZINC library for the possible treatment of COVID-19 pandemic. Interestingly, some compounds are identified as possible anti-covid-19 agents for future research. 350 compounds were screened based on their similarity score with reference compound X77 from ZINC data bank and were subjected to docking with crystal structure available of Mpro enzyme. These compounds were then filtered by their in silico ADME-Tox and drug-likeness prediction values. Result:: Out of these 350 screened compounds, 10 compounds were selected based on their docking score and best docked pose in comparison to the reference compound X77. In silico ADME-Tox and drug likeliness predictions of the top compounds were performed and found to be excellent results. All the 10 screened compounds showed significant binding pose with the target enzyme main protease (Mpro) enzyme and satisfactory pharmacokinetic and toxicological properties. Conclusion:: Based on results we can suggest that the identified compounds may be considered for therapeutic development against the COVID-19 virus and can be further evaluated for in vitro activity, preclinical, clinical studies and formulated in a suitable dosage form to maximize their bioavailability.

scholarly journals Design, synthesis, in silico studies and in vitro evaluation of isatin-pyridine oximes hybrids as novel acetylcholinesterase reactivators

2021 ◽  
Vol 36 (1) ◽  
pp. 1370-1377
Author(s):  
Daniel A. S. Kitagawa ◽  
Rafael B. Rodrigues ◽  
Thiago N. Silva ◽  
Wellington V. dos Santos ◽  
Vinicius C. V. da Rocha ◽  
...  
Keyword(s):  
In Silico ◽  
Design Synthesis ◽  
In Vitro Evaluation ◽  
In Silico Studies ◽  
Acetylcholinesterase Reactivators

In silico screening of phytoconstituents with antiviral activities against SARS-COV-2 main protease, Nsp12 polymerase and Nsp13 helicase proteins

2021 ◽  
Vol 18 ◽  
Author(s):  
Jainey James ◽  
Divya Jyothi ◽  
Sneh Priya
Keyword(s):  
Antiviral Activity ◽  
Molecular Interactions ◽  
In Silico ◽  
Antiviral Treatment ◽  
In Vivo Studies ◽  
Main Protease ◽  
Hypothesis Model ◽  
Antiviral Activities ◽  
Pharmacophore Hypothesis

Aims: The present study aim was to analyse the molecular interactions of the phytoconstituents known for their antiviral activity with the SARS-CoV-2 nonstructural proteins such as main protease (6LU7), Nsp12 polymerase (6M71), and Nsp13 helicase (6JYT). The applied in silico methodologies was molecular docking and pharmacophore modeling using Schrodinger software. Methods: The phytoconstituents were taken from PubChem, and SARS-CoV-2 proteins were downloaded from the protein data bank. The molecular interactions, binding energy, ADMET properties and pharmacophoric features were analysed by glide XP, prime MM-GBSA, qikprop and phase application of Schrodinger respectively. The antiviral activity of the selected phytoconstituents was carried out by PASS predictor, online tools. Results: The docking score analysis showed that quercetin 3-rhamnoside (-8.77 kcal/mol) and quercetin 3-rhamnoside (-7.89 kcal/mol) as excellent products to bind with their respective targets such as 6LU7, 6M71 and 6JYT. The generated pharmacophore hypothesis model validated the docking results, confirming the hydrogen bonding interactions of the amino acids. The PASS online tool predicted constituent's antiviral potentials. Conclusion: The docked phytoconstituents showed excellent interactions with the SARS-CoV-2 proteins, and on the outset, quercetin 3-rhamnoside and quercetin 7-rhamnoside have well-interacted with all the three proteins, and these belong to the plant Houttuynia cordata. The pharmacophore hypothesis has revealed the characteristic features responsible for their interactions, and PASS prediction data has supported their antiviral activities. Thus, these natural compounds could be developed as lead molecules for antiviral treatment against SARS-CoV-2. Further in-vitro and in-vivo studies could be carried out to provide better drug therapy.

Synthesis, structures, drug-likeness, in vitro evaluation and in silico docking on novel N-benzoyl-N′-phenyl thiourea derivatives

2019 ◽  
Vol 1176 ◽  
pp. 335-345 ◽  
Author(s):  
Yu Zhang ◽  
Xing Zhang ◽  
Lei Qiao ◽  
Zimei Ding ◽  
Xiaojing Hang ◽  
...  
Keyword(s):  
In Silico ◽  
Thiourea Derivatives ◽  
In Vitro Evaluation ◽  
In Silico Docking

scholarly journals Rational in silico design of novel α-glucosidase inhibitory peptides and in vitro evaluation of promising candidates

2018 ◽  
Vol 107 ◽  
pp. 234-242 ◽  
Author(s):  
Mohammed Auwal Ibrahim ◽  
Megan J. Bester ◽  
Albert W. Neitz ◽  
Anabella R.M. Gaspar
Keyword(s):  
In Silico ◽  
In Vitro Evaluation ◽  
In Silico Design ◽  
Inhibitory Peptides

In silico and in vitro evaluation of efflux pumps inhibition of α,β-amyrin

2021 ◽  
pp. 1-15
Author(s):  
Raissa C. Oliveira ◽  
Paulo N. Bandeira ◽  
Telma L. G. Lemos ◽  
Hélcio S. dos Santos ◽  
Jackelyne R. Scherf ◽  
...  
Keyword(s):  
In Silico ◽  
Efflux Pumps ◽  
In Vitro Evaluation

Synthesis of 6‐[4‐(4‐Propoxyphenyl)piperazin‐1‐yl]‐9 H ‐purine Derivatives as Antimycobacterial and Antifungal Agents: In Vitro Evaluation and In Silico Study

2020 ◽  
Vol 17 (5) ◽  
Author(s):  
Afra Quasar A. Nadaf ◽  
Mahesh S. Najare ◽  
Manjunatha Garbhagudi ◽  
Shivaraj Mantur ◽  
Manjunath G. Sunagar ◽  
...  
Keyword(s):  
In Silico ◽  
Antifungal Agents ◽  
Purine Derivatives ◽  
In Vitro Evaluation ◽  
In Silico Study

Fluorinated CRA13 analogues: Synthesis, in vitro evaluation, radiosynthesis, in silico and in vivo PET study

2020 ◽  
Vol 99 ◽  
pp. 103834 ◽  
Author(s):  
Ahmed H.E. Hassan ◽  
Kyung Tae Park ◽  
Hye Jin Kim ◽  
Hyo Jong Lee ◽  
Yeong Ho Kwon ◽  
...  
Keyword(s):  
In Silico ◽  
In Vitro Evaluation
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