Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2

Anti-HCV, nucleotide inhibitors, repurposing against COVID-19

(2020) Abdo A. Elfiky   LIFE SCIENCES

Cryo-EM structure of the 2019-nCoV spike in the prefusion conformation

(2020) Daniel Wrapp et al.   SCIENCE

Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds

(2020) André Fischer et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study

(2020) Junmei Wang   Journal of Chemical Information and Modeling

Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

(2020) Zhenming Jin et al.   NATURE

Structure of the RNA-dependent RNA polymerase from COVID-19 virus

(2020) Yan Gao et al.   SCIENCE

Identification of promising drug candidates against NSP16 of SARS-CoV-2 through computational drug repurposing study

(2020) Viswanathan Vijayan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Synthesis of novel coumarin analogues: Investigation of molecular docking interaction of SARS-CoV-2 proteins with natural and synthetic coumarin analogues and their pharmacokinetics studies

(2020) Sathishkumar Chidambaram et al.   SAUDI JOURNAL OF BIOLOGICAL SCIENCES

From SARS to MERS, Thrusting Coronaviruses into the Spotlight

(2019) Zhiqi Song et al.   Viruses-Basel

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

(2019) Antoine Daina et al.   NUCLEIC ACIDS RESEARCH

Topological control of cytokine receptor signaling induces differential effects in hematopoiesis

(2019) Kritika Mohan et al.   SCIENCE

A DFT approach for theoretical and experimental study of structure, electronic, Hirshfeld surface and spectroscopic properties of 12-(4-bromophenyl)-2-(prop-2-ynyloxy)-9,10-dihydro-8H-benzo[a]xanthen-11(12H)-on single crystal

(2019) Harjinder Singh   CHEMICAL PHYSICS

Spectroscopic characteristic (FT-IR, 1 H, 13 C NMR and UV–Vis) and theoretical calculations (MEP, DOS, HOMO-LUMO, PES, NBO analysis and keto–enol tautomerism) of new tetradentate N,N′-bis(4-hydroxysalicylidene)-1,4-phenylenediamine ligand as chelating agent for the synthesis of dinuclear Co(II), Ni(II), Cu(II) and Zn(II) complexes

(2018) Iman Rajaei et al.   JOURNAL OF MOLECULAR STRUCTURE

Quantum mechanical, spectroscopic study (FT-IR and FT - Raman), NBO analysis, HOMO-LUMO, first order hyperpolarizability and docking studies of a non-steroidal anti-inflammatory compound

(2018) S. Sakthivel et al.   JOURNAL OF MOLECULAR STRUCTURE

Cryo-EM structure of the SARS coronavirus spike glycoprotein in complex with its host cell receptor ACE2

(2018) Wenfei Song et al.   PLoS Pathogens

Acute Respiratory Distress Syndrome

(2017) B. Taylor Thompson et al.   NEW ENGLAND JOURNAL OF MEDICINE

Study on molecular structure, spectroscopic properties (FTIR and UV–Vis), NBO, QTAIM, HOMO-LUMO energies and docking studies of 5-fluorouracil, a substance used to treat cancer

(2017) Michell O. Almeida et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

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

(2017) Antoine Daina et al.   Scientific Reports

Jmol SMILES and Jmol SMARTS: specifications and applications

(2016) Robert M. Hanson   Journal of Cheminformatics

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

(2015) Douglas E. V. Pires et al.   JOURNAL OF MEDICINAL CHEMISTRY

Synthesis, biological evaluation, in silico docking, and virtual ADME studies of 2-[2-Oxo-3-(arylimino)indolin-1-yl]-N-arylacetamides as potent anti-breast cancer agents

(2015) Biplab Debnath et al.   MONATSHEFTE FUR CHEMIE

Synthesis, biological evaluation and molecular modeling of novel series of pyridine derivatives as anticancer, anti-inflammatory and analgesic agents

(2015) M.H. Helal et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Crystal structure, spectroscopic and theoretical studies on two Schiff base compounds of 2,6-dichlorobenzylidene-2,4-dichloroaniline and 2,4-dichlorobenzylidene-2,4-dichloroaniline

(2015) Alireza Soltani et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Quantitative analysis of intermolecular interactions in orthorhombic rubrene

(2015) Venkatesha R. Hathwar et al.   IUCrJ

iLOGP: A Simple, Robust, and Efficient Description of n-Octanol/Water Partition Coefficient for Drug Design Using the GB/SA Approach

(2014) Antoine Daina et al.   Journal of Chemical Information and Modeling

Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential

(2014) Chérif F. Matta   JOURNAL OF COMPUTATIONAL CHEMISTRY

X-ray Structural and Biological Evaluation of a Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-like Proteases

(2014) Yahira M. Báez-Santos et al.   JOURNAL OF MEDICINAL CHEMISTRY

FT-IR, FT-Raman, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione, a potential bioactive agent

(2014) S.H. Rosline Sebastian et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Molecular Docking, 3D-QSAR Studies, and In Silico ADME Prediction of p-Aminosalicylic Acid Derivatives as Neuraminidase Inhibitors

(2011) Jie Zhang et al.   Chemical Biology & Drug Design

OLEX2: a complete structure solution, refinement and analysis program

(2009) Oleg V. Dolomanov et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY