Molecular dynamics and docking studies on potentially active natural phytochemicals for targeting SARS-CoV-2 main protease

A review of potential suggested drugs for coronavirus disease (COVID-19) treatment

(2021) Parastoo Tarighi et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

Quercetin as a potential treatment for COVID-19-induced acute kidney injury: Based on network pharmacology and molecular docking study

(2021) Yue-Yu Gu et al.   PLoS One

Crystal Structure of SARS-CoV-2 Main Protease in Complex with the Non-Covalent Inhibitor ML188

(2021) Gordon J. Lockbaum et al.   Viruses-Basel

Plasma Hsp90 levels in patients with systemic sclerosis and relation to lung and skin involvement: a cross-sectional and longitudinal study

(2021) Hana Štorkánová et al.   Scientific Reports

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

(2021) Shridhar Hiremath et al.   3 Biotech

Screening potential FDA-approved inhibitors of the SARS-CoV-2 major protease 3CLpro through high-throughput virtual screening and molecular dynamics simulation

(2021) Wen-Shan Liu et al.   Aging-US

SARS-CoV-2 Viral Variants—Tackling a Moving Target

(2021) John R. Mascola et al.   JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION

SARS-CoV-2 Vaccines and the Growing Threat of Viral Variants

(2021) John P. Moore et al.   JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION

Neutralization of SARS-CoV-2 spike 69/70 deletion, E484K and N501Y variants by BNT162b2 vaccine-elicited sera

(2021) Xuping Xie et al.   NATURE MEDICINE

SARS-CoV-2 vaccines strategies: a comprehensive review of phase 3 candidates

(2021) Nikolaos C. Kyriakidis et al.   npj Vaccines

Flavonoids as potential phytotherapeutics to combat cytokine storm in SARS‐CoV ‐2

(2021) Abhishek Gour et al.   PHYTOTHERAPY RESEARCH

Remdesivir for the Treatment of Covid-19: The Value of Biochemical Studies

(2021) Götte Matthias   Current Opinion in Virology

Repurposing of FDA ‐approved drugs against active site and potential allosteric drug‐binding sites of COVID ‐19 main protease

(2021) Merve Yuce et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

3CLpro and PLpro affinity, a docking study to fight COVID19 based on 900 compounds from PubChem and literature. Are there new drugs to be found?

(2021) Marek Štekláč et al.   JOURNAL OF MOLECULAR STRUCTURE

Haste makes waste: A critical review of docking‐based virtual screening in drug repurposing for SARS‐CoV‐2 main protease (M‐pro) inhibition

(2021) Guillem Macip et al.   MEDICINAL RESEARCH REVIEWS

Repurposing of FDA-approved drugs as potential inhibitors of the SARS-CoV-2 main protease: Molecular insights into improved therapeutic discovery

(2021) Abhik Kumar Ray et al.   COMPUTERS IN BIOLOGY AND MEDICINE

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

(2020) Manli Wang et al.   CELL RESEARCH

Structural basis for the recognition of the SARS-CoV-2 by full-length human ACE2

(2020) Renhong Yan et al.   SCIENCE

Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors

(2020) Vijay Kumar Bhardwaj et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach

(2020) Salman Ali Khan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Marine natural compounds as potents inhibitors against the main protease of SARS-CoV-2—a molecular dynamic study

(2020) Muhammad Tahir Khan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Drug treatment options for the 2019-new coronavirus (2019-nCoV)

(2020) Hongzhou Lu   BioScience Trends

Role of pharmacokinetic consideration for the development of drug delivery systems: A historical overview

(2020) Mitsuru Hashida   ADVANCED DRUG DELIVERY REVIEWS

In silico virtual screening, characterization, docking and molecular dynamics studies of crucial SARS-CoV-2 proteins

(2020) Meshari Alazmi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

In silico investigation of phytoconstituents from Indian medicinal herb ‘Tinospora cordifolia (giloy)’ against SARS-CoV-2 (COVID-19) by molecular dynamics approach

(2020) Papia Chowdhury   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors – an in silico docking and molecular dynamics simulation study

(2020) Rajesh Ghosh et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

In silico prediction of potential inhibitors for the Main protease of SARS-CoV-2 using molecular docking and dynamics simulation based drug-repurposing

(2020) Yogesh Kumar et al.   Journal of Infection and Public Health

Computational drug discovery and repurposing for the treatment of COVID-19: A systematic review

(2020) Kawthar Mohamed et al.   BIOORGANIC CHEMISTRY

Flavonols as potential antiviral drugs targeting SARS-CoV-2 proteases (3CLpro and PLpro), spike protein, RNA-dependent RNA polymerase (RdRp) and angiotensin-converting enzyme II receptor (ACE2)

(2020) Chaima Mouffouk et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

A drug-likeness toolbox facilitates ADMET study in drug discovery

(2019) Chen-Yang Jia et al.   DRUG DISCOVERY TODAY

Plectranthus amboinicus (Lour.) Spreng: Botanical, Phytochemical, Pharmacological and Nutritional Significance

(2016) Greetha Arumugam et al.   MOLECULES

ChEBI in 2016: Improved services and an expanding collection of metabolites

(2015) Janna Hastings et al.   NUCLEIC ACIDS RESEARCH

Chemical Composition and Nutraceutical Potential of Indian Borage (Plectranthus amboinicus) Stem Extract

(2013) Praveena Bhatt et al.   Journal of Chemistry

Phytochemistry and medicinal uses of the bael fruit (Aegle marmelos Correa): A concise review

(2011) Manjeshwar Shrinath Baliga et al.   FOOD RESEARCH INTERNATIONAL