Promising inhibitors of main protease of novel corona virus to prevent the spread of COVID-19 using docking and molecular dynamics simulation

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and coronavirus disease-2019 (COVID-19): The epidemic and the challenges

(2020) Chih-Cheng Lai et al.   INTERNATIONAL JOURNAL OF ANTIMICROBIAL AGENTS

Pharmacophore model-based virtual screening, docking, biological evaluation and molecular dynamics simulations for inhibitors discovery against α-tryptophan synthase from Mycobacterium tuberculosis

(2020) Sadia Naz et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Preliminary Identification of Potential Vaccine Targets for the COVID-19 Coronavirus (SARS-CoV-2) Based on SARS-CoV Immunological Studies

(2020) Syed Faraz Ahmed et al.   Viruses-Basel

Risk Assessment of Novel Coronavirus COVID-19 Outbreaks Outside China

(2020) Péter Boldog et al.   Journal of Clinical Medicine

An in-silico evaluation of different Saikosaponins for their potency against SARS-CoV-2 using NSP15 and fusion spike glycoprotein as targets

(2020) Saurabh K. Sinha et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

In-silico strategies for probing chloroquine based inhibitors against SARS-CoV-2

(2020) Satyajit Beura et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

A computational prediction of SARS-CoV-2 structural protein inhibitors from Azadirachta indica (Neem)

(2020) Subhomoi Borkotoky 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

Truncated human angiotensin converting enzyme 2; a potential inhibitor of SARS-CoV-2 spike glycoprotein and potent COVID-19 therapeutic agent

(2020) Abdul Basit 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

Andrographolide as a potential inhibitor of SARS-CoV-2 main protease: an in silico approach

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

In-silico homology assisted identification of inhibitor of RNA binding against 2019-nCoV N-protein (N terminal domain)

(2020) Phulen Sarma et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

The outbreak of Coronavirus Disease 2019 (COVID-19)—An emerging global health threat

(2020) Shajeea Arshad Ali et al.   Journal of Infection and Public Health

Ab Initio Molecular Dynamics Simulation and Energetics of the Ribulose-1,5-biphosphate Carboxylation Reaction Catalyzed by Rubisco: Toward Elucidating the Stereospecific Protonation Mechanism

(2019) Peter L. Cummins et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Postoperative Systemic Acyclovir in Juvenile-Onset Recurrent Respiratory Papillomatosis: The Outcome

(2019) Sandipta Mitra et al.   ENT-EAR NOSE & THROAT JOURNAL

A Theoretical Model to Study the Interaction of Erythro‐Noscapines with nsP3 protease of Chikungunya Virus

(2019) Durgesh Kumar et al.   ChemistrySelect

Using AMBER18 for Relative Free Energy Calculations

(2019) Lin Frank Song et al.   Journal of Chemical Information and Modeling

Molecular Docking and Dynamics Simulation of Protein β-Tubulin and Antifungal Cyclic Lipopeptides

(2019) Nubia Noemi Cob-Calan et al.   MOLECULES

In silico modelling and molecular dynamics simulation studies on L-Asparaginase isolated from bacterial endophyte of Ocimum tenuiflorum

(2018) Madhuri Pola et al.   ENZYME AND MICROBIAL TECHNOLOGY

Expression profiling and microbial ligand binding analysis of high-mobility group box-1 (HMGB1) in turbot ( Scophthalmus maximus L.)

(2018) Xin Cai et al.   FISH & SHELLFISH IMMUNOLOGY

3D-QSAR-aided design of potent c-Met inhibitors using molecular dynamics simulation and binding free energy calculation.

(2018) Pavithra K. Balasubramanian et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Computational Tools for Calculating logβ Values of Geochemically Relevant Uranium Organometallic Complexes

(2018) Matthew E. Kirby et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure-Based Drug Design Studies Toward the Discovery of Novel Chalcone Derivatives as Potential Epidermal Growth Factor Receptor (EGFR) Inhibitors

(2018) Menier Al-Anazi et al.   MOLECULES

Pathological role of a point mutation (T315I) in BCR-ABL1 protein-A computational insight

(2017) Vidya Rajendran et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

RCSB Protein Data Bank: Sustaining a living digital data resource that enables breakthroughs in scientific research and biomedical education

(2017) Stephen K. Burley et al.   PROTEIN SCIENCE

Boosting Pose Ranking Performance via Rescoring with MM-GBSA

(2016) Paulette A. Greenidge et al.   Chemical Biology & Drug Design

Bilateral Optic Neuropathy After Erythematous Rash

(2015) Sarkis M. Nazarian et al.   JOURNAL OF NEURO-OPHTHALMOLOGY

Theoretical model to investigate the alkyl chain and anion dependent interactions of gemini surfactant with bovine serum albumin

(2015) Vijay K. Vishvakarma et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

On the biased nucleotide composition of the human coronavirus RNA genome

(2015) Ben Berkhout et al.   VIRUS RESEARCH

Improving Docking Results via Reranking of Ensembles of Ligand Poses in Multiple X-ray Protein Conformations with MM-GBSA

(2014) P. A. Greenidge et al.   Journal of Chemical Information and Modeling

Spectroscopic and docking studies on the interaction between pyrrolidinium based ionic liquid and bovine serum albumin

(2014) Meena Kumari et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Role of ELA region in auto-activation of mutant KIT receptor: a molecular dynamics simulation insight

(2013) Rituraj Purohit   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

A rapid identification of hit molecules for target proteins via physico-chemical descriptors

(2013) Goutam Mukherjee et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

(2012) Christopher A. Lipinski et al.   ADVANCED DRUG DELIVERY REVIEWS

The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant

(2012) Samuel Genheden et al.   Journal of Chemical Information and Modeling

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation

(2011) Juan Du et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Prediction of estrogen receptor β ligands potency and selectivity by docking and MM-GBSA scoring methods using three different scaffolds

(2011) B. Balaji et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

N-terminal Inactivation Domains of β Subunits Are Protected from Trypsin Digestion by Binding within the Antechamber of BK Channels

(2009) Zhe Zhang et al.   JOURNAL OF GENERAL PHYSIOLOGY

Synthesis and electrochemical studies of charge-transfer complexes of thiazolidine-2,4-dione with σ and π acceptors

(2009) Prashant Singh et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY