Natural compounds from Clerodendrum spp. as possible therapeutic candidates against SARS-CoV-2: An in silico investigation.
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The present results promise to provide new avenues to further evaluate the potential of the phytocompound taraxerol in vitro and in vivo towards its successful deployment as a SARS-CoV-2 inhibitor and combat the catastrophic COVID-19.Abstract:
The COVID-19 pandemic caused by the novel coronavirus SARS-CoV-2 has rattled global public health, with researchers struggling to find specific therapeutic solutions In this context, the present sread more
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Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 protease against COVID-19.
TL;DR: The combination of three known drugs, lopinavir, oseltamivir and ritonavir has been proposed to control the virulence to a great extent in COVID-19 affected patients within 48 hours and showed a better binding energy than that of individual drugs.
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Repurposing of chloroquine and some clinically approved antiviral drugs as effective therapeutics to prevent cellular entry and replication of coronavirus.
TL;DR: The putative inhibitory potential of lopinavir, remdesivir, oseltamir, azithromycin, ribavirin, and chloroquine towards V-ATPase, protein kinase A, SARS-CoV spike glycoprotein/ACE-2 complex and viral proteases is demonstrated.
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Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study.
Shafi Mahmud,Gobindo Kumar Paul,Mirola Afroze,Shirmin Islam,Swagota Briti Ray Gupt,Mamudul Hasan Razu,Suvro Biswas,Shahriar Zaman,Salah Uddin,Mala Khan,Nunzio Antonio Cacciola,Talha Bin Emran,Abu Saleh,Raffaele Capasso,Jesus Simal-Gandara +14 more
TL;DR: In this article, the authors examined phytochemicals extracted from Avicennia officinalis and evaluated their potential effects against the main protease of SARS-CoV-2.
Journal ArticleDOI
Anisotine and amarogentin as promising inhibitory candidates against SARS-CoV-2 proteins: a computational investigation.
Pallab Kar,Vijay Kumar,Balachandar Vellingiri,Arnab Sen,Nishika Jaishee,Akash Anandraj,Himani Malhotra,Subires Bhattacharyya,Subhasish Mukhopadhyay,Masako Kinoshita,Vivekanandhan Govindasamy,Ayan Roy,Devashan Naidoo,Mohana Devi Subramaniam +13 more
TL;DR: The inhibitory potential of the phytochemicals from ethnomedicinally relevant Indian plants, including Justicia adhatoda, Ocimum sanctum and Swertia chirata, with reported antiviral activities against crucial SARS-CoV-2 proteins are estimated to be promising druggable targets for COVID-19 therapeutic research.
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Molecular mechanisms of the novel coronavirus SARS-CoV-2 and potential anti-COVID19 pharmacological targets since the outbreak of the pandemic.
Dimitrios Vlachakis,Eleni Papakonstantinou,Thanasis Mitsis,Katerina Pierouli,Io Diakou,George P. Chrousos,Flora Bacopoulou +6 more
TL;DR: This review focuses on the most researched SARS-CoV-2 proteins, their structure, function, and possible therapeutic approaches.
References
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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
Oleg Trott,Arthur J. Olson +1 more
TL;DR: AutoDock Vina achieves an approximately two orders of magnitude speed‐up compared with the molecular docking software previously developed in the lab, while also significantly improving the accuracy of the binding mode predictions, judging by tests on the training set used in AutoDock 4 development.
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Characteristics of and Important Lessons From the Coronavirus Disease 2019 (COVID-19) Outbreak in China: Summary of a Report of 72 314 Cases From the Chinese Center for Disease Control and Prevention
Zunyou Wu,Jennifer M. McGoogan +1 more
TL;DR: Hospitalised COVID-19 patients are frequently elderly subjects with co-morbidities receiving polypharmacy, all of which are known risk factors for d
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
TL;DR: Experimental and computational approaches to estimate solubility and permeability in discovery and development settings are described in this article, where the rule of 5 is used to predict poor absorption or permeability when there are more than 5 H-bond donors, 10 Hbond acceptors, and the calculated Log P (CLogP) is greater than 5 (or MlogP > 415).
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GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
Mark Abraham,Teemu Murtola,Roland Schulz,Roland Schulz,Szilárd Páll,Jeremy C. Smith,Jeremy C. Smith,Berk Hess,Erik Lindahl,Erik Lindahl +9 more
TL;DR: GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules, and provides a rich set of calculation types.