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Hydrogen bonding

Hederagenin’s uric acid-lowering effects in hyperuricemic mice: Mechanistic insights from molecular docking and in vivo analysis

Ping Chen, Ya-ni Tian, [ ... ], Xue Bai

Exploring varicella zoster virus proteome for construction and validation of a multi-epitope based subunit vaccine using multifaceted immunoinformatics approaches

Yassir A. Almofti, Amna A. Ibrahim, [ ... ], Yuan-Seng Wu

In Silico molecular docking and molecular dynamic simulation of transferrin coated Phenytoin loaded SLNs with molecular targets of epilepsy

Ahmad Zeb, Hussain Ali, [ ... ], Fawaz E. Alanazi

Multitarget inhibition of CDK2, EGFR, and tubulin by phenylindole derivatives: Insights from 3D-QSAR, molecular docking, and dynamics for cancer therapy

Khadijah M. Al-Zaydi, Soukayna Baammi, Mohamed Moussaoui

Novel fungal metabolites as dual cholinesterase inhibitors: A computational approach for Alzheimer’s disease therapy

Md. Habib Ullah Masum, Syed Mohammad Lokman, [ ... ], Mst. Mitu Khatun

Anticancer potential of Thymoquinone from Nigella sativa L.: An in-silico and cytotoxicity study

Yathendranaik Ravi, Periyanadar Irene Vethamoni, [ ... ], Vinay Bhardwaj

In silico analysis of quorum sensing modulators: Insights into molecular docking and dynamics and potential therapeutic applications

Ali Alisaac

KIFC1 inhibition: Exploring the potential of propolis-derived small molecules for targeting cancer progression through in silico analysis

Muhammad Bilal Azmi, Simran Kumari, [ ... ], Shamim Akhtar Qureshi

Probing the binding hypothesis of Smad3 modulators by molecular dynamic simulations for Atherosclerosis Cardiovascular Disease (ASCVD)

Ubair Aziz, Ishrat Jabeen

Hydroethanolic extract of Schinus terebinthifolia as a promising source of anti-influenza agents: Phytochemical profiling, cheminformatics, molecular docking and dynamics simulations

Napapuch Nopkuesuk, Anuwatchakij Klamrak, [ ... ], Sakda Daduang

Molecular insights into the role of Estrogen Receptor Beta in Ecdysterone Mediated Anabolic Activity

Syeda Sumayya Tariq, Madiha Sardar, [ ... ], Zaheer Ul-Haq

Computational investigation and experimental validation of the molecular mechanism of Solanecio mannii aqueous roots extract against cervical cancer

Amel Elbasyouni, Mutinda C. Kyama, Hany A. El-Shemy, Peter G. Mwitari

2D-QSAR-guided design of potent carbamate-based inhibitors of acetylcholinesterase

Meriem Khedraoui, El Mehdi Karim, [ ... ], Samir Chtita

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