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Computational Simulations Identified Marine-Derived Natural Bioactive Compounds as Replication Inhibitors of SARS-CoV-2

Frontiers in microbiology, 2021-04, Vol.12, p.647295

2021

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Molecular Docking and Molecular Dynamics Simulations Discover Curcumin Analogue as a Plausible Dual Inhibitor for SARS-CoV-2

International journal of molecular sciences, 2022-02, Vol.23 (3), p.1771

2022

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Fast and Efficient Union of Sparse Orthonormal Transforms via DCT and Bayesian Optimization

Applied sciences, 2022-03, Vol.12 (5), p.2421

2022

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Image Compression Based on a Partially Rotated Discrete Cosine Transform With a Principal Orientation

IEEE access, 2021, Vol.9, p.101773-101786

2021

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Identification of New KRAS G12D Inhibitors through Computer-Aided Drug Discovery Methods

International journal of molecular sciences, 2022-01, Vol.23 (3), p.1309

2022

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REDD1 promotes obesity-induced metabolic dysfunction via atypical NF-κB activation

Nature communications, 2022-10, Vol.13 (1), p.6303-6303, Article 6303

2022

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Marine-Derived Natural Products as ATP-Competitive mTOR Kinase Inhibitors for Cancer Therapeutics

Pharmaceuticals (Basel, Switzerland), 2021-03, Vol.14 (3), p.282

2021

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Pharmacophore-Oriented Identification of Potential Leads as CCR5 Inhibitors to Block HIV Cellular Entry

International journal of molecular sciences, 2022-12, Vol.23 (24), p.16122

2022

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Computational Simulations Highlight the IL2Rα Binding Potential of Polyphenol Stilbenes from Fenugreek

Molecules (Basel, Switzerland), 2022-02, Vol.27 (4), p.1215

2022

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In Silico Study Identified Methotrexate Analog as Potential Inhibitor of Drug Resistant Human Dihydrofolate Reductase for Cancer Therapeutics

Molecules (Basel, Switzerland), 2020-07, Vol.25 (15), p.3510

2020

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S92 phosphorylation induces structural changes in the N-terminus domain of human mitochondrial calcium uniporter

Scientific reports, 2020-06, Vol.10 (1), p.9131, Article 9131

2020

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3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Dynamics Simulations for the Identification of Spleen Tyrosine Kinase Inhibitors

Frontiers in cellular and infection microbiology, 2022-06, Vol.12, p.909111-909111

2022

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Analogues of Dihydroflavonol and Flavone as Protein Tyrosine Phosphatase 1B Inhibitors from the Leaves of Artocarpus elasticus

ACS omega, 2024-02, Vol.9 (8), p.9053-9062

2024

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Exploring the Binding Interaction of Raf Kinase Inhibitory Protein With the N-Terminal of C-Raf Through Molecular Docking and Molecular Dynamics Simulation

Frontiers in molecular biosciences, 2021-05, Vol.8, p.655035-655035

2021

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Discovery of Non-Peptidic Compounds against Chagas Disease Applying Pharmacophore Guided Molecular Modelling Approaches

Molecules (Basel, Switzerland), 2018-11, Vol.23 (12), p.3054

2018

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Novel Butein Derivatives Repress DDX3 Expression by Inhibiting PI3K/AKT Signaling Pathway in MCF-7 and MDA-MB-231 Cell Lines

Frontiers in oncology, 2021-08, Vol.11, p.712824-712824

2021

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Development of Machine Learning Models for Accurately Predicting and Ranking the Activity of Lead Molecules to Inhibit PRC2 Dependent Cancer

Pharmaceuticals (Basel, Switzerland), 2021-07, Vol.14 (7), p.699

2021

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Investigation of bacterial neuraminidase inhibition of xanthones bearing geranyl and prenyl groups from Cratoxylum cochinchinense

Frontiers in chemistry, 2023-08, Vol.11, p.1245071-1245071

2023

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New Class of Tyrosinase Inhibitors, Rotenoids, from Amorpha fruticosa

ACS omega, 2023-09, Vol.8 (35), p.31870-31879

2023

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Flavonoids from the Grains of C1/R‑S Transgenic Rice, the Transgenic Oryza sativa spp. japonica, and Their Radical Scavenging Activities

Journal of agricultural and food chemistry, 2013-10, Vol.61 (43), p.10354-10359

2013

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Identification of Activated Cdc42-Associated Kinase Inhibitors as Potential Anticancer Agents Using Pharmacoinformatic Approaches

Biomolecules (Basel, Switzerland), 2023, Vol.13 (2), p.217

2023

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Identification of CDK7 Inhibitors from Natural Sources Using Pharmacoinformatics and Molecular Dynamics Simulations

Biomedicines, 2021-09, Vol.9 (9), p.1197

2021

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A Computational Approach with Biological Evaluation: Combinatorial Treatment of Curcumin and Exemestane Synergistically Regulates DDX3 Expression in Cancer Cell Lines

Biomolecules (Basel, Switzerland), 2020-06, Vol.10 (6), p.857

2020

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Computational Approaches to Discover Novel Natural Compounds for SARS‐CoV‐2 Therapeutics

ChemistryOpen (Weinheim), 2021-05, Vol.10 (5), p.593-599

2021

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Integration of virtual screening and computational simulation identifies photodynamic therapeutics against human Protoporphyrinogen Oxidase IX (hPPO)

Arabian journal of chemistry, 2020-01, Vol.13 (1), p.2245-2256

2020

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Computational Simulations Identified Marine-Derived Natural Bioactive Compounds as Replication Inhibitors of SARS-CoV-2

Molecular Docking and Molecular Dynamics Simulations Discover Curcumin Analogue as a Plausible Dual Inhibitor for SARS-CoV-2

Fast and Efficient Union of Sparse Orthonormal Transforms via DCT and Bayesian Optimization

Image Compression Based on a Partially Rotated Discrete Cosine Transform With a Principal Orientation

Identification of New KRAS G12D Inhibitors through Computer-Aided Drug Discovery Methods

REDD1 promotes obesity-induced metabolic dysfunction via atypical NF-κB activation

Marine-Derived Natural Products as ATP-Competitive mTOR Kinase Inhibitors for Cancer Therapeutics

Pharmacophore-Oriented Identification of Potential Leads as CCR5 Inhibitors to Block HIV Cellular Entry

Computational Simulations Highlight the IL2Rα Binding Potential of Polyphenol Stilbenes from Fenugreek

In Silico Study Identified Methotrexate Analog as Potential Inhibitor of Drug Resistant Human Dihydrofolate Reductase for Cancer Therapeutics

S92 phosphorylation induces structural changes in the N-terminus domain of human mitochondrial calcium uniporter

3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Dynamics Simulations for the Identification of Spleen Tyrosine Kinase Inhibitors

Analogues of Dihydroflavonol and Flavone as Protein Tyrosine Phosphatase 1B Inhibitors from the Leaves of Artocarpus elasticus

Exploring the Binding Interaction of Raf Kinase Inhibitory Protein With the N-Terminal of C-Raf Through Molecular Docking and Molecular Dynamics Simulation

Discovery of Non-Peptidic Compounds against Chagas Disease Applying Pharmacophore Guided Molecular Modelling Approaches

Novel Butein Derivatives Repress DDX3 Expression by Inhibiting PI3K/AKT Signaling Pathway in MCF-7 and MDA-MB-231 Cell Lines

Development of Machine Learning Models for Accurately Predicting and Ranking the Activity of Lead Molecules to Inhibit PRC2 Dependent Cancer

Investigation of bacterial neuraminidase inhibition of xanthones bearing geranyl and prenyl groups from Cratoxylum cochinchinense

New Class of Tyrosinase Inhibitors, Rotenoids, from Amorpha fruticosa

Flavonoids from the Grains of C1/R‑S Transgenic Rice, the Transgenic Oryza sativa spp. japonica, and Their Radical Scavenging Activities

Identification of Activated Cdc42-Associated Kinase Inhibitors as Potential Anticancer Agents Using Pharmacoinformatic Approaches

Identification of CDK7 Inhibitors from Natural Sources Using Pharmacoinformatics and Molecular Dynamics Simulations

A Computational Approach with Biological Evaluation: Combinatorial Treatment of Curcumin and Exemestane Synergistically Regulates DDX3 Expression in Cancer Cell Lines

Computational Approaches to Discover Novel Natural Compounds for SARS‐CoV‐2 Therapeutics

Integration of virtual screening and computational simulation identifies photodynamic therapeutics against human Protoporphyrinogen Oxidase IX (hPPO)

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