A novel cyclobutane-derived thiazole–thiourea hybrid with a potency against COVID-19 and tick-borne encephalitis: synthesis, characterization, and computational analysis

DFT, ADMET, molecular docking and molecular dynamics studies of pyridoxal

(2023) Nadezhda A. Garkusha et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

N'-isonicotinoylpicolinohydrazonamide: Synthesis, crystal structure, DFT and ADMET studies, and in silico inhibition properties toward a series of COVID-19 proteins

(2023) Isabel Garcia-Santos et al.   POLYHEDRON

Computational Analysis of Molnupiravir

(2022) Artem V. Sharov et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

A readily available structural analogue of integrastatins A and B: Insight into the crystal structure, Hirshfeld surface analysis and computational study

(2022) Larisa E. Alkhimova et al.   TETRAHEDRON

Incidence of Tick-Borne Encephalitis during the COVID-19 Pandemic in Selected European Countries

(2022) Zbigniew Zając et al.   Journal of Clinical Medicine

CB-Dock2: improved protein–ligand blind docking by integrating cavity detection, docking and homologous template fitting

(2022) Yang Liu et al.   NUCLEIC ACIDS RESEARCH

Ambroxol: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study

(2022) Larisa E. Alkhimova et al.   POLYCYCLIC AROMATIC COMPOUNDS

6-Amino-2-(4-fluorophenyl)-4-(trifluoromethyl)quinoline: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study

(2022) Maria G. Babashkina et al.   POLYCYCLIC AROMATIC COMPOUNDS

Molecular Organisation of Tick-Borne Encephalitis Virus

(2022) Lauri I. A. Pulkkinen et al.   Viruses-Basel

Salen: Insight into the Crystal Structure, Hirshfeld Surface Analysis, Optical Properties, DFT, and Molecular Docking Studies

(2022) Maria G. Babashkina et al.   POLYCYCLIC AROMATIC COMPOUNDS

1-hydroxy-6,6-Dimethyl-3-Phenyl-1,6-Dihydropyridine-2,5-Dione as a Promising Inhibitor of the SARS-CoV-2 Proteins: insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study

(2022) Maria G. Babashkina et al.   POLYCYCLIC AROMATIC COMPOUNDS

Severe tick-borne encephalitis in a patient recovered from COVID 19

(2022) Agata Czarnowska et al.   Ticks and Tick-Borne Diseases

Synthesis, Characterization and Computational Analysis of Thiophene-2,5-Diylbis((3-Mesityl-3-Methylcyclobutyl)Methanone)

(2022) Pelin Koparir et al.   POLYCYCLIC AROMATIC COMPOUNDS

In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins

(2022) Tatyana M. Burkhanova et al.   STRUCTURAL CHEMISTRY

In Vitro Screening and MD Simulations of Thiourea Derivatives against SARS-CoV-2 in Association with Multidrug Resistance ABCB1 Transporter

(2022) Mohammad Assad et al.   ACS Omega

Potential drug targets of SARS-CoV-2: From genomics to therapeutics

(2021) Anas Shamsi et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

A chiral (1R,2R)-N,N′-bis-(salicylidene)-1,2-diphenyl-1,2-ethanediamine Schiff base dye: synthesis, crystal structure, Hirshfeld surface analysis, computational study, photophysical properties and in silico antifungal activity

(2021) Alexey A. Shiryaev et al.   Journal of the Iranian Chemical Society

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

(2021) Jerome Eberhardt et al.   Journal of Chemical Information and Modeling

Favipiravir: insight into the crystal structure, Hirshfeld surface analysis and computational study

(2021) Maria G. Babashkina et al.   Journal of the Iranian Chemical Society

α-Aminophosphonates 4-XC6H4–NH–CH(4-BrC6H4)–P(O)(OiPr)2 (X = H, Br, MeO): Crystal structures, Hirshfeld surface analysis, computational studies and in silico molecular docking with the SARS-CoV-2 proteins

(2021) Larisa E. Alkhimova et al.   TETRAHEDRON

Target-based drug discovery, ADMET profiling and bioactivity studies of antibiotics as potential inhibitors of SARS-CoV-2 main protease (Mpro)

(2021) Misbaudeen Abdul-Hammed et al.   VirusDisease

Naphthalene-based bis-N-salicylidene aniline dyes: Crystal structures, Hirshfeld surface analysis, computational study and molecular docking with the SARS-CoV-2 proteins

(2021) Tatyana M. Burkhanova et al.   Journal of the Iranian Chemical Society

COVID-19 immunizations in occupational medicine

(2021) Ernest Kuchar et al.   MEDYCYNA PRACY

Computational analysis of aspirin

(2021) Larisa E. Alkhimova et al.   JOURNAL OF MOLECULAR STRUCTURE

Chiral Thioureas—Preparation and Significance in Asymmetric Synthesis and Medicinal Chemistry

(2020) Franz Steppeler et al.   MOLECULES

Favipiravir: Pharmacokinetics and Concerns About Clinical Trials for 2019‐nCoV Infection

(2020) Yin‐Xiao Du et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

Remdesivir: A Review of Its Discovery and Development Leading to Emergency Use Authorization for Treatment of COVID-19

(2020) Richard T. Eastman et al.   ACS Central Science

An RNA-dependent RNA polymerase inhibitor for tick-borne encephalitis virus

(2020) Varun Gejji et al.   VIROLOGY

RCSB Protein Data Bank: Architectural Advances Towards Integrated Searching and Efficient Access to Macromolecular Structure Data from the PDB Archive

(2020) Yana Rose et al.   JOURNAL OF MOLECULAR BIOLOGY

Molecular Docking: Shifting Paradigms in Drug Discovery

(2019) Luca Pinzi et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Role of sulphur-heterocycles in medicinal chemistry: An update

(2019) Shelly Pathania et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Heterocycles in Medicinal Chemistry

(2019) Josef Jampilek   MOLECULES

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

(2018) Priyanka Banerjee et al.   NUCLEIC ACIDS RESEARCH

Current developments in chemistry, coordination, structure and biological aspects of 1-(acyl/aroyl)-3- (substituted)thioureas: advances Continue …

(2018) Aamer Saeed et al.   Journal of Sulfur Chemistry

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

(2017) Antoine Daina et al.   Scientific Reports

Heterocyclic Anticancer Compounds: Recent Advances and the Paradigm Shift towards the Use of Nanomedicine’s Tool Box

(2015) Pedro Martins et al.   MOLECULES

The role of ligand efficiency metrics in drug discovery

(2014) Andrew L. Hopkins et al.   NATURE REVIEWS DRUG DISCOVERY

A review on the chemistry, coordination, structure and biological properties of 1-(acyl/aroyl)-3-(substituted) thioureas

(2013) Aamer Saeed et al.   Journal of Sulfur Chemistry

Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

(2012) Xuan-Yu Meng et al.   Current Computer-Aided Drug Design

Oxidation of thiourea and substituted thioureas: a review

(2011) Sandhyamayee Sahu et al.   Journal of Sulfur Chemistry

Principles of early drug discovery

(2010) JP Hughes et al.   BRITISH JOURNAL OF PHARMACOLOGY

Historical Analysis of the 1889–1890 Pandemic in Europe

(2008) A.J. Valleron et al.   INTERNATIONAL JOURNAL OF INFECTIOUS DISEASES

Ligand Binding Efficiency: Trends, Physical Basis, and Implications

(2008) Charles H. Reynolds et al.   JOURNAL OF MEDICINAL CHEMISTRY

Tick-borne encephalitis

(2008) Lars Lindquist et al.   LANCET