A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2

Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro

(2020) Manli Wang et al.   CELL RESEARCH

Chloroquine and hydroxychloroquine as available weapons to fight COVID-19

(2020) Philippe Colson et al.   INTERNATIONAL JOURNAL OF ANTIMICROBIAL AGENTS

Potential inhibitors against 2019-nCoV coronavirus M protease from clinically approved medicines

(2020) Xin Liu et al.   Journal of Genetics and Genomics

Genomic characterisation and epidemiology of 2019 novel coronavirus: implications for virus origins and receptor binding

(2020) Roujian Lu et al.   LANCET

A new coronavirus associated with human respiratory disease in China

(2020) Fan Wu et al.   NATURE

Comparative therapeutic efficacy of remdesivir and combination lopinavir, ritonavir, and interferon beta against MERS-CoV

(2020) Timothy P. Sheahan et al.   Nature Communications

Hydroxychloroquine and azithromycin as a treatment of COVID-19: results of an open-label non-randomized clinical trial

(2020) Philippe Gautret et al.   INTERNATIONAL JOURNAL OF ANTIMICROBIAL AGENTS

Peptide-like and small-molecule inhibitors against Covid-19

(2020) Suyash Pant et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

A review on the cleavage priming of the spike protein on coronavirus by angiotensin-converting enzyme-2 and furin

(2020) Anwarul Hasan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations

(2020) I. Aanouz et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment

(2020) Subramanian Boopathi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 protease against COVID-19

(2020) Nisha Muralidharan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes

(2020) Ammar D. Elmezayen et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Reverse vaccinology approach to design a novel multi-epitope vaccine candidate against COVID-19: an in silico study

(2020) Maryam Enayatkhani et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Prediction of Deleterious Non-synonymous SNPs of Human STK11 Gene by Combining Algorithms, Molecular Docking, and Molecular Dynamics Simulation

(2019) Md. Jahirul Islam et al.   Scientific Reports

Deciphering the potential of baicalin as an antiviral agent for Chikungunya virus infection

(2018) Adrian Oo et al.   ANTIVIRAL RESEARCH

On the mechanism of substrate/non-substrate recognition by P -glycoprotein

(2017) Azat Mukhametov et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Combined molecular docking and QSAR study of fused heterocyclic herbicide inhibitors of D1 protein in photosystem II of plants

(2017) Simona Funar-Timofei et al.   MOLECULAR DIVERSITY

Ultrastructural Characterization of the Lower Motor System in a Mouse Model of Krabbe Disease

(2016) Valentina Cappello et al.   Scientific Reports

New ways to boost molecular dynamics simulations

(2015) Elmar Krieger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Antiviral activity of baicalin against influenza virus H1N1-pdm09 is due to modulation of NS1-mediated cellular innate immune responses

(2014) M. K. Nayak et al.   JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY

Lipid14: The Amber Lipid Force Field

(2014) Callum J. Dickson et al.   Journal of Chemical Theory and Computation

Determination of boiling point of petrochemicals by gas chromatography–mass spectrometry and multivariate regression analysis of structural activity relationship

(2014) Sayo O. Fakayode et al.   TALANTA

Organic Cation Transporter OCTs (SLC22) and MATEs (SLC47) in the Human Kidney

(2013) Hideyuki Motohashi et al.   AAPS Journal

admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

(2012) Feixiong Cheng et al.   Journal of Chemical Information and Modeling

Successful Applications of Computer Aided Drug Discovery: Moving Drugs from Concept to the Clinic

(2010) Tanaji Talele et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Therapies for coronaviruses. Part 2: inhibitors of intracellular life cycle

(2009) Tommy R Tong   EXPERT OPINION ON THERAPEUTIC PATENTS

Antiviral Activity of Phytochemicals: A Comprehensive Review

(2008) Rajesh Naithani et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY