Molecular Docking, Dynamics Simulations, ADMET, and DFT Calculations: Combined In Silico Approach to Screen Natural Inhibitors of 3CL and PL Proteases of SARS-CoV-2

Molecular Docking, Dynamics Simulations, ADMET, and DFT Calculations: Combined In Silico Approach to Screen Natural Inhibitors of 3CL and PL Proteases of SARS-CoV-2

Considering natural compounds for the antiviral effect is another opportunity for exploring novel drug candidates for severe acute respiratory syndrome coronavirus 2. The selected natural compounds were interacted using a molecular docking approach. The 3D structures of the main protease and papain-...

Full description

Bibliographic Details
Main Authors:	Sugumar Mohanasundaram, Porkodi Karthikeyan, Venkatesan Sampath, M. Anbazhagan, Sundramurthy Venkatesa Prabhu, Jamal M. Khaled, Muthu Thiruvengadam
Format:	Article
Language:	English
Published:	Wiley 2024-01-01
Series:	Cellular Microbiology
Online Access:	http://dx.doi.org/10.1155/2024/6647757

Similar Items

Experimental, DFT, molecular docking and in silico ADMET studies of cadmium-benzenetricarboxylates
by: Enyi Inah Bassey, et al.
Published: (2022-10-01)

Experimental, DFT, molecular docking and in silico ADMET studies of cadmium-benzenetricarboxylates
by: Enyi Inah Bassey, et al.
Published: (2022-10-01)

New anthraquinone drugs and their anticancer activities: Cytotoxicity, DFT, docking and ADMET properties
by: N. Arrousse, et al.
Published: (2023-12-01)

Discovery of novel CDK2 inhibitors for cancer treatment: integrating ligand-based pharmacophore modelling, molecular docking, DFT, ADMET, and molecular dynamics simulation studies
by: Bharath Kumar Chagaleti, et al.
Published: (2024-11-01)

Antibacterial and Antioxidant Activities, in silico Molecular Docking, ADMET and DFT Analysis of Compounds from Roots of Cyphostemma cyphopetalum
by: Degfie T, et al.
Published: (2022-10-01)

Molecular Docking and Green Synthesis of Bioinorganic TiO2 Nanoparticles against E.coli and S.aureus
by: Rasha Hamed Al-Serwi, et al.
Published: (2022-01-01)

The inhibition of acne protease by some flavones: DFT, SWISSADMET and molecular docking
by: Latona Dayo, et al.
Published: (2024-01-01)

Synthesis, DFT Analysis, and Evaluation of Antibacterial and Antioxidant Activities of Sulfathiazole Derivatives Combined with In Silico Molecular Docking and ADMET Predictions
by: Yoseph Samuel, et al.
Published: (2021-01-01)

Prediction of ADMET, molecular docking, DFT, and QSPR of potential phytoconstituents from Ambrosia maritima L. targeting xanthine oxidase
by: Wadah Osman, et al.
Published: (2024-07-01)

Exploring potential therapeutics: Targeting dengue virus NS5 through molecular docking, ADMET profiling, and DFT analysis
by: Radhia Mazri, et al.
Published: (2024-06-01)

Novel 1,2,3-Triazole-Based Benzothiazole Derivatives: Efficient Synthesis, DFT, Molecular Docking, and ADMET Studies
by: Zohreh Mirjafary, et al.
Published: (2022-12-01)

<i>In Silico</i> Screening of Semi-Synthesized Compounds as Potential Inhibitors for SARS-CoV-2 Papain-like Protease: Pharmacophoric Features, Molecular Docking, ADMET, Toxicity and DFT Studies
by: Mohamed S. Alesawy, et al.
Published: (2021-10-01)

Synthesis and Numerical Analysis of Compliant Devices: A Topology Optimization Approach for Mechanisms and Robotic Systems
by: S. Premanand, et al.
Published: (2022-01-01)

Computational evaluation on spectroscopic (FT-IR, Raman), electronic and biological, and NLO properties of cirsilineol by DFT, ADMET, and molecular docking method
by: Tirth Raj Paneru, et al.
Published: (2025-01-01)

Computational evaluation on spectroscopic (FT-IR, Raman), electronic and biological, and NLO properties of cirsilineol by DFT, ADMET, and molecular docking method
by: Tirth Raj Paneru, et al.
Published: (2025-01-01)

Integrative study of phytochemicals for anti-fibroid agent: A perspective on protein networks, molecular docking, ADMET, simulation, DFT and bioactivity
by: Christopher Busayo Olowosoke, et al.
Published: (2024-06-01)

Garlic as an effective antifungal inhibitor: A combination of reverse docking, molecular dynamics simulation, ADMET screening, DFT, and retrosynthesis studies
by: Soukaina Bouamrane, et al.
Published: (2024-03-01)

Bilastine Based Drugs as SARS-CoV-2 Protease Inhibitors: Molecular Docking, Dynamics, and ADMET Related Studies
by: Ajoy Kumer, et al.
Published: (2022-04-01)

Synthesis, confirmations and biological evaluation of acid substituted Schiff base Derivatives: Unraveling insight through SAR, DFT, ADMET and molecular docking
by: Zaineb Amjid, et al.
Published: (2024-10-01)

Virtual screening, molecular docking, MD simulation studies, DFT calculations, ADMET, and drug likeness of Diaza-adamantane as potential MAPKERK inhibitors
by: Davood Gheidari, et al.
Published: (2024-07-01)

Curated phytochemicals of Annona muricata modulate proteins linked to type II diabetes mellitus: Molecular docking studies, ADMET and DFT calculation
by: Benjamin Olusola Omiyale, et al.
Published: (2024-01-01)

Identification of promising SARS-CoV-2 main protease inhibitor through molecular docking, dynamics simulation, and ADMET analysis
by: Ganesh Sharma, et al.
Published: (2025-01-01)

Structural Behaviour of Metakaolin Geopolymer Concrete Wall-Type Abutments with Connected Wing Walls
by: Parth Verma, et al.
Published: (2022-01-01)

Potential Assessment of E-Waste Plastic in Metakaolin Based Geopolymer Using Petrography Image Analysis
by: Parth Verma, et al.
Published: (2022-01-01)

Computational exploration of acefylline derivatives as MAO-B inhibitors for Parkinson’s disease: insights from molecular docking, DFT, ADMET, and molecular dynamics approaches
by: Ali Irfan, et al.
Published: (2024-10-01)

Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET
by: Norma Flores-Holguín, et al.
Published: (2022-04-01)

Rheological and thermal properties of honey produced in Algeria and Ethiopia: a review
by: Kenenisa Dekeba Tafa, et al.
Published: (2021-01-01)

Comparison of new secondgeneration H1 receptor blockers with some molecules; a study involving DFT, molecular docking, ADMET, biological target and activity
by: Velid Unsal, et al.
Published: (2025-01-01)

Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study
by: Velid Unsal, et al.
Published: (2025-01-01)

The Inhibitory Potential of Ferulic Acid Derivatives against the SARS-CoV-2 Main Protease: Molecular Docking, Molecular Dynamics, and ADMET Evaluation
by: Io Antonopoulou, et al.
Published: (2022-07-01)

Synthesis, molecular docking analysis, molecular dynamic simulation, ADMET, DFT, and drug likeness studies: Novel Indeno[1,2-b]pyrrol-4(1H)-one as SARS-CoV-2 main protease inhibitors.
by: Davood Gheidari, et al.
Published: (2024-01-01)

Steroids Conjugated to Carbon Nanoforms as Potential Inhibitors of Viral Proteases, Synthesis, DFT Calculations, and Molecular Docking
by: Reinier Lemos, et al.
Published: (2022-11-01)

Computer-aided anti-cancer drug discovery of EGFR protein based on virtual screening of drug bank, ADMET, docking, DFT and molecular dynamic simulation studies
by: Roney, Miah, et al.
Published: (2023)

A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations
by: Md. Golam Mortuza, et al.
Published: (2023-01-01)

Synthesis, spectroscopy and biological investigation via DFT, ADMET and molecular docking of Thiadiazole/Oxadiazole based bis-Schiff bases: A potential towards diabetes and microbes
by: Sania Parveen, et al.
Published: (2024-10-01)

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)

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)

ADMET profiling and molecular docking of pyrazole and pyrazolines derivatives as antimicrobial agents
by: Fatima EN-NAHLI, et al.
Published: (2023-11-01)

Naturally Occurring Rhamnopyranosides as Anticancer Agents: Molecular Docking and ADMET Study
by: Md. Inshaful Islam, et al.
Published: (2022-10-01)

Novel Antimalarial Drug Screening Based on Methyl Eugenol, Cinnamaldehyde, and Thiosemicarbazone with Cysteine Protease Inhibition: In Silico Molecular Docking, Molecular Dynamics, and ADMET Studies
by: Lucy Arianie, et al.
Published: (2022-07-01)