Evaluation of Clove Phytochemicals as Potential Antiviral Drug Candidates Targeting SARS-CoV-2 Main Protease: Computational Docking, Molecular Dynamics Simulation, and Pharmacokinetic Profiling

Structural Basis of Potential Inhibitors Targeting SARS-CoV-2 Main Protease

(2021) Hylemariam Mihiretie Mengist et al.   Frontiers in Chemistry

Discovery of novel inhibitors against main protease (Mpro) of SARS-CoV-2 via virtual screening and biochemical evaluation

(2021) Sheng Guo et al.   BIOORGANIC CHEMISTRY

Kinetics and correlates of the neutralizing antibody response to SARS-CoV-2 infection in humans

(2021) Kanika Vanshylla et al.   Cell Host & Microbe

Marine algal antagonists targeting 3CL protease and spike glycoprotein of SARS-CoV-2: a computational approach for anti-COVID-19 drug discovery

(2021) Malaisamy Arunkumar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches

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

Detectable SARS-CoV-2 viral RNA in feces of three children during recovery period of COVID-19 pneumonia

(2020) Tongqiang Zhang et al.   JOURNAL OF MEDICAL VIROLOGY

Understanding the role of nutrient limitation on plankton biomass over Arabian Sea via 1‐D coupled biogeochemical model and Bio‐Argo observations

(2020) M. Anju et al.   JOURNAL OF GEOPHYSICAL RESEARCH-OCEANS

COVID-19: The first documented coronavirus pandemic in history

(2020) Yen-Chin Liu et al.   Biomedical Journal

Knowledge, Attitudes, Impact, and Anxiety Regarding COVID-19 Infection Among the Public in China

(2020) Yulan Lin et al.   Frontiers in Public Health

Unraveling the mystery of Covid‐19 cytokine storm: From skin to organ systems

(2020) Suruchi Garg et al.   Dermatologic Therapy

Natural compounds from Clerodendrum spp. as possible therapeutic candidates against SARS-CoV-2: An in silico investigation

(2020) Pallab Kar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Targeting Proteases for Treating COVID-19

(2020) Binquan Luan et al.   JOURNAL OF PROTEOME RESEARCH

Virtual screening, ADME/Tox predictions and the drug repurposing concept for future use of old drugs against the COVID-19

(2020) Lorane Izabel da Silva Hage-Melim et al.   LIFE SCIENCES

Herbal immune-boosters: Substantial warriors of pandemic Covid-19 battle

(2020) Kanika Khanna et al.   PHYTOMEDICINE

COVID-19 pandemic: Insights into structure, function, and hACE2 receptor recognition by SARS-CoV-2

(2020) Anshumali Mittal et al.   PLoS Pathogens

Herbal medicine for the management of COVID-19 during the medical observation period: a review of guidelines

(2020) Lin Ang et al.   Integrative Medicine Research

Computational evaluation of major components from plant essential oils as potent inhibitors of SARS-CoV-2 spike protein

(2020) Seema A. Kulkarni et al.   JOURNAL OF MOLECULAR STRUCTURE

An Ayurvedic personalized prophylactic protocol in COVID-19

(2020) Pratibha P. Nair et al.   Journal of Ayurveda and Integrative Medicine

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

(2019) Katarina Roos et al.   Journal of Chemical Theory and Computation

SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules

(2019) Antoine Daina et al.   NUCLEIC ACIDS RESEARCH

IMPPAT: A curated database of Indian Medicinal Plants, Phytochemistry And Therapeutics

(2018) Karthikeyan Mohanraj et al.   Scientific Reports

Beyond the Rule of 5: Lessons Learned from AbbVie’s Drugs and Compound Collection

(2017) David A. DeGoey et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chemical Composition, Antibacterial Properties and Mechanism of Action of Essential Oil from Clove Buds against Staphylococcus aureus

(2016) Jian-Guo Xu et al.   MOLECULES

Computational protein–ligand docking and virtual drug screening with the AutoDock suite

(2016) Stefano Forli et al.   Nature Protocols

ProTox: a web server for the in silico prediction of rodent oral toxicity

(2014) Malgorzata N. Drwal et al.   NUCLEIC ACIDS RESEARCH

Understanding the Molecular Properties and Metabolism of Top Prescribed Drugs

(2013) Haizhen Zhong et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

In Silico Approach for Predicting Toxicity of Peptides and Proteins

(2013) Sudheer Gupta et al.   PLoS One

Ligand docking and binding site analysis with PyMOL and Autodock/Vina

(2010) Daniel Seeliger et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

ADMET rules of thumb II: A comparison of the effects of common substituents on a range of ADMET parameters

(2009) Paul Gleeson et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Comparison of Nine Programs Predicting pKaValues of Pharmaceutical Substances

(2009) Chenzhong Liao et al.   Journal of Chemical Information and Modeling

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY