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Open access

Research article

First published 2022-8

Network Pharmacology,Molecular Docking and Molecular Dynamics Simulation Studies of the Molecular Targets and Mechanisms of ChuanKeZhi in the Treatment of COVID-19

Jiaying Yuan, Yiqing Zhu, Jiayi Zhao [...]

Natural Product Communications

Retricted access

Research article

First published 2025-10

Exploration of small molecule compounds targeting abdominal aortic aneurysm based on CMap database and molecular dynamics simulation

Fushan Li, Liqing Zhuo, Fangtao Xie [...]

Vascular

Retricted access

Research article

First published 2025-12

Targeting systemic lupus erythematosus (SLE) using Withania somnifera derived compounds: A network and molecular dynamics study

Debashis Barik, Amit Kumar Sarangi, Kalicharan Mandal [...]

Lupus

Open access

Research article

First published 2019

In Silico Screening and Analysis of Broad-Spectrum Molecular Targets and Lead Compounds for Diarrhea Therapy

Harriet U Ugboko, Obinna C Nwinyi, Solomon U Oranusi [...]

Bioinformatics and Biology Insights

Open access

Research article

First published 2023

Selective Non-toxics Inhibitors Targeting DHFR for Tuberculosis and Cancer Therapy: Pharmacophore Generation and Molecular Dynamics Simulation

Ghyzlane EL Haddoumi, Mariam Mansouri, Houda Bendani [...]

Bioinformatics and Biology Insights

Open access

Research article

First published 2022-11

Virtual screening of phytochemicals by targeting multiple proteins of severe acute respiratory syndrome coronavirus 2: Molecular docking and molecular dynamics simulation studies

Muhammad Azeem, Ghulam Mustafa, Hafiza S Mahrosh

International Journal of Immunopathology and Pharmacology

Open access

Research article

First published 2024

Antiviral Activity,Pharmacoinformatics,Molecular Docking,and Dynamics Studies of Azadirachta indica Against Nipah Virus by Targeting Envelope Glycoprotein: Emerging Strategies for Developing Antiviral Treatment

Otun Saha, Noimul Hasan Siddiquee, Rahima Akter [...]

Bioinformatics and Biology Insights

Retricted access

Research article

First published 2026-3

Precision Targeting in Gastric Cancer: AI-Driven Discovery of MET,ADORA2A,CDK5R1,and ADORA1

Tiantian Tuo, Mengchan Wang

ASSAY and Drug Development Technologies

Open access

Research article

First published 2023

In silico Structure Prediction,Molecular Docking,and Dynamic Simulation of Plasmodium falciparum AP2-I Transcription Factor

David O Oladejo, Gbolahan O Oduselu, Titilope M Dokunmu [...]

Bioinformatics and Biology Insights

Open access

Research article

First published 2025

Exploration of Natural Products for Targeting IDH1/2 Mutations in Acute Myeloid Leukemia Through Ligand-Based Pharmacophore Screening,Docking,ADME-T,and Molecular Dynamic Simulation Approaches

Uddalak Das, Dheemanth Reddy Regati, Jitendra Kumar [...]

Bioinformatics and Biology Insights

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