Docking and QSAR of Aminothioureas at the SARS-CoV-2 S-Protein–Human ACE2 Receptor Interface

Docking and QSAR of Aminothioureas at the SARS-CoV-2 S-Protein–Human ACE2 Receptor Interface

Docking of over 160 aminothiourea derivatives at the SARS-CoV-2 S-protein–human ACE2 receptor interface, whose structure became available recently, has been evaluated for its complex stabilizing potency and subsequently subjected to quantitative structure–activity relationship (QSAR) analysis. The s...

Full description

Bibliographic Details
Main Authors:	Wojciech Płonka, Agata Paneth, Piotr Paneth
Format:	Article
Language:	English
Published:	MDPI AG 2020-10-01
Series:	Molecules
Subjects:	SARS-CoV-2 aminothioureas docking QSAR ADMET
Online Access:	https://www.mdpi.com/1420-3049/25/20/4645

Similar Items

Machine Learning augmented docking studies of aminothioureas at the SARS-CoV-2-ACE2 interface.
by: Monika Rola, et al.
Published: (2021-01-01)

Design of New Derivatives of Dimedone Molecules Using QSAR and Docking Molecular
by: Khaoula Mkhayar, et al.
Published: (2022-11-01)

Assessment of Nonnucleoside Inhibitors Binding to HIV-1 Reverse Transcriptase Using HYDE Scoring
by: Agata Paneth, et al.
Published: (2019-04-01)

Combined 3D-QSAR and Molecular Docking Analysis of Thienopyrimidine Derivatives as Staphylococcus aureus Inhibitors
by: Mebarka Ouassaf, et al.
Published: (2021-06-01)

Design of new molecules against cervical cancer using DFT, theoretical spectroscopy, 2D/3D-QSAR, molecular docking, pharmacophore and ADMET investigations
by: Said El Rhabori, et al.
Published: (2024-02-01)

Design, 3D-QSAR, molecular docking, ADMET, molecular dynamics and MM-PBSA simulations for new anti-breast cancer agents
by: Said El Rhabori, et al.
Published: (2024-06-01)

2D-QSAR, Docking, Molecular dynamics simulations with the MM/GBSA approaches against Grave's disease and PTPN22
by: Emmanuel Israel Edache, et al.
Published: (2023-08-01)

Design of a new potent Alzheimer's disease inhibitor based on QSAR, molecular docking and molecular dynamics investigations
by: Meriem Khedraoui, et al.
Published: (2023-12-01)

QSAR, ADMET In Silico Pharmacokinetics, Molecular Docking and Molecular Dynamics Studies of Novel Bicyclo (Aryl Methyl) Benzamides as Potent GlyT1 Inhibitors for the Treatment of Schizophrenia
by: Mohamed El fadili, et al.
Published: (2022-05-01)

Combined 3D-QSAR, molecular docking, ADMET, and drug-likeness scoring of novel diaminodihydrotriazines as potential antimalarial agents
by: Nedjla Khelfa, et al.
Published: (2024-06-01)

Prediction of potential inhibitors of SARS-CoV-2 using 3D-QSAR, molecular docking modeling and ADMET properties
by: Ayoub Khaldan, et al.
Published: (2021-03-01)

Integrative Approach for Designing Novel Triazole Derivatives as α-Glucosidase Inhibitors: QSAR, Molecular Docking, ADMET, and Molecular Dynamics Investigations
by: Oussama Abchir, et al.
Published: (2024-02-01)

QSAR ANALYSIS USING SEMI-EMPIRICAL AM1 METHOD, MOLECULAR DOCKING, AND ADMET STUDIES OF CHALCONE DERIVATIVES AS ANTIMALARIAL COMPOUNDS
by: Muhammad Akbar S Kurniawan, et al.
Published: (2023-12-01)

QSAR modelling, molecular docking, molecular dynamic and ADMET prediction of pyrrolopyrimidine derivatives as novel Bruton’s tyrosine kinase (BTK) inhibitors
by: Mourad Aloui, et al.
Published: (2024-01-01)

Potent VEGFR-2 inhibitors for resistant breast cancer: a comprehensive 3D-QSAR, ADMET, molecular docking and MMPBSA calculation on triazolopyrazine derivatives
by: Soukayna Baammi, et al.
Published: (2023-11-01)

The anti-SARS-CoV-2 activity of novel 9, 10-dihydrophenanthrene derivatives: an insight into molecular docking, ADMET analysis, and molecular dynamics simulation
by: Imane Yamari, et al.
Published: (2023-09-01)

First report on the QSAR modelling and multistep virtual screening of the inhibitors of nonstructural protein Nsp14 of SARS-CoV-2: Reducing unnecessary chemical synthesis and experimental tests
by: Qianqian Wang, et al.
Published: (2024-03-01)

Quantitative Structure-Activity relationship, Molecular Docking and ADMET Screening of Tetrahydroquinoline Derivatives as Anti-Small Cell Lung Cancer Agents
by: Ehimen Annastasia Erazua, et al.
Published: (2023-01-01)

2D-QSAR, molecular docking, drug-likeness, and ADMET/pharmacokinetic predictions of some non-small cell lung cancer therapeutic agents
by: M.T. Ibrahim, PhD, et al.
Published: (2023-04-01)

Catastrophic Collision Between Obesity and COVID-19 Have Evoked the Computational Chemistry for Research in Silico Design of New CaMKKII Inhibitors Against Obesity by Using 3D-QSAR, Molecular Docking, and ADMET
by: Halima Hajji, et al.
Published: (2021-10-01)

3D-QSAR, ADMET and Docking Studies for Design New 5,5-Diphenylimidazolidine-2,4-dione Derivatives Agents Against Cervical Cancer
by: Reda EL-Mernissi, et al.
Published: (2022-04-01)

Modeling of Re(I) tricarbonyl complexes against SARS-CoV-2 receptor via DFT, in-silico molecular docking, and QSAR
by: Ededet A. Eno, et al.
Published: (2022-12-01)

In Silico Exploration of Aryl Halides Analogues as CheckpointKinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study,and ADMET Screening
by: Adib Ghaleb, et al.
Published: (2019-02-01)

In-silico design of new enalapril analogs (ACE inhibitors) using QSAR and molecular docking models
by: Jhon Alex Gonzalez Amaya, et al.
Published: (2020-01-01)

Design of new α-glucosidase inhibitors through a combination of 3D-QSAR, ADMET screening, molecular docking, molecular dynamics simulations and quantum studies
by: Ayoub Khaldan, et al.
Published: (2024-03-01)

Computational assessment of the reactivity and pharmaceutical potential of novel triazole derivatives: An approach combining DFT calculations, molecular dynamics simulations, and molecular docking
by: Kamal Tabti, et al.
Published: (2024-01-01)

Comparison of the binding energies of approved mpox drugs and phytochemicals through molecular docking, molecular dynamics simulation, and ADMET studies: An in silico approach
by: Ranjan K. Mohapatra, et al.
Published: (2023-09-01)

Design of novel small molecules derived from styrylpyridine as potent HDAC1 inhibitors for the treatment of gastric cancer using 3D-QSAR, drug similarity, ADMET prediction, molecular docking, and molecular dynamics studies
by: Rachid Haloui, et al.
Published: (2024-03-01)

Quantitative Structure-Activity Relationship, Structure-based Design, and ADMET studies of pyrimethamine and cycloguanil analogs inhibitors of Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS).
by: Zakari Ya'u Ibrahim, et al.
Published: (2022-12-01)

Quinazoline analogues as cytotoxic agents; QSAR, docking, and in silico studies
by: Leila Emami, et al.
Published: (2021-01-01)

Computational studies of pyrimidine derivatives as inhibitors of human σ1 receptor using 3D-QSAR analysis, molecular docking, ADMET properties and DFT investigation
by: Maroua Fattouche, et al.
Published: (2024-06-01)

Computer-Aided Strategy on 5-(Substituted benzylidene) Thiazolidine-2,4-Diones to Develop New and Potent PTP1B Inhibitors: QSAR Modeling, Molecular Docking, Molecular Dynamics, PASS Predictions, and DFT Investigations
by: Nour-El Houda Derki, et al.
Published: (2024-02-01)

Modified coptisine derivatives as an inhibitor against pathogenic Rhizomucor miehei, Mycolicibacterium smegmatis (Black Fungus), Monkeypox, and Marburg virus by molecular docking and molecular dynamics simulation-based drug design approach
by: Shopnil Akash, et al.
Published: (2023-04-01)

Virtual screening and pharmacokinetics analysis of inhibitors against tuberculosis: Structure and ligand-based approach
by: Stephen E. Abechi, et al.
Published: (2024-03-01)

QSAR and molecular docking studies on designing potent inhibitors of SARS-CoVs main protease
by: Fucheng Song, et al.
Published: (2023-05-01)

Antibacterial Activity of Fluorobenzoylthiosemicarbazides and Their Cyclic Analogues with 1,2,4-Triazole Scaffold
by: Urszula Kosikowska, et al.
Published: (2020-12-01)

Pharmacokinetic profiling of quinazoline-4(3H)-one analogs as EGFR inhibitors: 3D-QSAR modeling, molecular docking studies and the design of therapeutic agents
by: Sagiru Hamza Abdullahi, PhD, et al.
Published: (2023-10-01)

Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Analysis
by: Magdi E. A. Zaki, et al.
Published: (2021-04-01)

QSAR and molecular docking studies of novel 2,5-distributed-1,3,4-thiadiazole derivatives containing 5-phenyl-2-furan as fungicides against Phythophthora infestans
by: Yusuf Isyaku, et al.
Published: (2020-04-01)

QSAR, molecular docking, and design of novel 4-(N,N-diarylmethyl amines) Furan-2(5H)-one derivatives as insecticides against Aphis craccivora
by: Yusuf Isyaku, et al.
Published: (2020-03-01)