Phytocompounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro through computational studies

Molecular docking and in vivo immunomodulatory activity of Albizia procera bark on doxorubicin induced immunosuppressive rats

(2022) Praveen Kumar Pasala et al.   JOURNAL OF KING SAUD UNIVERSITY SCIENCE

Identification of bioactive molecules from Triphala (Ayurvedic herbal formulation) as potential inhibitors of SARS-CoV-2 main protease (Mpro) through computational investigations

(2022) Mithun Rudrapal et al.   JOURNAL OF KING SAUD UNIVERSITY SCIENCE

Oral side effects of COVID-19 vaccine

(2021) A. Riad   BRITISH DENTAL JOURNAL

Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19 – An in silico study

(2021) Shanmugaraj Gowrishankar et al.   FOOD AND CHEMICAL TOXICOLOGY

Neurological Manifestation of SARS-CoV-2 Induced Inflammation and Possible Therapeutic Strategies Against COVID-19

(2021) Dipak Kumar et al.   MOLECULAR NEUROBIOLOGY

Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors

(2021) Jerzy Osipiuk et al.   Nature Communications

Targeting multiple conformations of SARS-CoV2 Papain-Like Protease for drug repositioning: An in-silico study

(2021) Muhammad I. Ismail et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Design, synthesis and molecular modeling studies of novel mesalamine linked coumarin for treatment of inflammatory bowel disease

(2021) Biswabhusan Rath et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Sterenin M as a potential inhibitor of SARS-CoV-2 main protease identified from MeFSAT database using molecular docking, molecular dynamics simulation and binding free energy calculation

(2021) Jignesh Prajapati et al.   COMPUTERS IN BIOLOGY AND MEDICINE

SARS-CoV-2: Insight in genome structure, pathogenesis and viral receptor binding analysis – An updated review

(2021) Eijaz Ahmed Bhat et al.   INTERNATIONAL IMMUNOPHARMACOLOGY

In silico Studies on the Interaction between Mpro and PLpro From SARS‐CoV‐2 and Ebselen, its Metabolites and Derivatives

(2021) Pablo Andrei Nogara et al.   Molecular Informatics

Antiviral Activity of Vitis vinifera Leaf Extract against SARS-CoV-2 and HSV-1

(2021) Carla Zannella et al.   Viruses-Basel

Toward a treatment of antibacterial and antifungal infections: Design, synthesis and in vitro activity of novel arylhydrazothiazolylsulfonamides analogues and their insight of DFT, docking and molecular dynamic simulations

(2021) Ismail M.M. Othman et al.   JOURNAL OF MOLECULAR STRUCTURE

Antidiabetic bioactive compounds from Tetrastigma angustifolia (Roxb.) Deb and Oxalis debilis Kunth.: Validation of ethnomedicinal claim by in vitro and in silico studies

(2021) Julfikar Ali Junejo et al.   SOUTH AFRICAN JOURNAL OF BOTANY

Cerebroprotective effect of Aloe Emodin: In silico and in vivo studies

(2021) Praveen Kumar Pasala et al.   SAUDI JOURNAL OF BIOLOGICAL SCIENCES

An interactive web-based dashboard to track COVID-19 in real time

(2020) Ensheng Dong et al.   LANCET INFECTIOUS DISEASES

COVID-19: The first documented coronavirus pandemic in history

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

Vaccine hesitancy: the next challenge in the fight against COVID-19

(2020) Amiel A. Dror et al.   EUROPEAN JOURNAL OF EPIDEMIOLOGY

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 studies on therapeutic agents for COVID-19: Drug repurposing approach

(2020) Bhumi Shah et al.   LIFE SCIENCES

In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation

(2020) M. Iqbal Choudhary et al.   PLoS One

Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography

(2020) Daniel W. Kneller et al.   Nature Communications

Medicinal Plants as Sources of Active Molecules Against COVID-19

(2020) Bachir Benarba et al.   Frontiers in Pharmacology

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

Unusual zwitterionic catalytic site of SARS-CoV-2 main protease revealed by neutron crystallography

(2020) Daniel W. Kneller et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Potential roles of medicinal plants for the treatment of viral diseases focusing on COVID ‐19: A review

(2020) Bikash Adhikari et al.   PHYTOTHERAPY RESEARCH

Identification of novel human USP2 inhibitor and its putative role in treatment of COVID-19 by inhibiting SARS-CoV-2 papain-like (PLpro) protease

(2020) Muhammad Usman Mirza et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

COVID‐19: Virology, biology and novel laboratory diagnosis

(2020) Malihe Mohamadian et al.   JOURNAL OF GENE MEDICINE

Structure-Based Screening to Discover New Inhibitors for Papain-like Proteinase of SARS-CoV-2: An In Silico Study

(2020) Mostafa Jamalan et al.   JOURNAL OF PROTEOME RESEARCH

COVID-19 vaccine hesitancy among medical students

(2020) Victoria C Lucia et al.   JOURNAL OF PUBLIC HEALTH

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

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

Design, Synthesis, Antimalarial Activity and Docking Study of 7-Chloro-4-(2-(substituted benzylidene)hydrazineyl)quinolines

(2019) Jahnabi Kalita et al.   Medicinal Chemistry

ProTox-II: a webserver for the prediction of toxicity of chemicals

(2018) Priyanka Banerjee et al.   NUCLEIC ACIDS RESEARCH

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

Computer Aided Drug Design: Success and Limitations

(2016) Mohammad Hassan Baig et al.   CURRENT PHARMACEUTICAL DESIGN

Culinary Herbs and Spices: Their Bioactive Properties, the Contribution of Polyphenols and the Challenges in Deducing Their True Health Benefits

(2014) Elizabeth Opara et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

Drug-like Bioactive Structures and Conformational Coverage with the LigPrep/ConfGen Suite: Comparison to Programs MOE and Catalyst

(2010) I-Jen Chen et al.   Journal of Chemical Information and Modeling

Validation of Molecular Docking Programs for Virtual Screening against Dihydropteroate Synthase

(2009) Kirk E. Hevener et al.   Journal of Chemical Information and Modeling