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Molecular dynamics

Consensus structure prediction of A. thaliana’s MCTP4 structure using prediction tools and coarse grained simulations of transmembrane domain dynamics

Sujith Sritharan, Raphaelle Versini, Jules D Petit, Emmanuelle E Bayer, Antoine Taly

published 15 Jul 2025

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Coarse-grained molecular dynamics investigation on the interaction between κ- and β-casein aggregates and curcumin

Jian Gao, Rong Dong, Shuailing Yang, Zhengtao Zhao, Ye-Wang Zhang

published 10 Jul 2025

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In silico identification of promising PD-L1 inhibitors from selected indian medicinal plants for treatment of triple negative breast cancer

Sk. Faisal Ahmed, Md. Shohel Hossain, Amalesh Mondal, Musab Shahariar, Shormila Akter Sumya, Nahid Sultan Rizu, Lamia Hasan Joarder Barsha

published 10 Jul 2025

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Exploration of effective pharmacological inhibitors for NS5 protein through computational approach: A strategy to combat the neglected Kyasanur forest disease virus

Sharanappa Achappa, Nayef Abdulaziz Aldabaan, Mohammed Alasmary, Ibrahim Ahmed Shaikh, Mater H. Mahnashi, Shivalingsarj V. Desai, Uday M. Muddapur, Aejaz Abdullatif Khan, Basheerahmed Abdulaziz Mannasaheb

published 10 Jul 2025

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Computational insights into flavonoids inhibition of dengue virus envelope protein: ADMET profiling, molecular docking, dynamics, PCA, and end-state free energy calculations

Amar Waiba, Anuraj Phunyal, Tika Ram Lamichhane, Madhav Prasad Ghimire, Hari Nyaupane, Ashish Phuyal, Achyut Adhikari

published 09 Jul 2025

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C1-linker region of PARG1 RhoGAP promotes the catalytic recognition fold of RhoA substrate

Zen Kouchi, Masaki Kojima

published 09 Jul 2025

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Development of a potential vaccine against Capripox virus implementing reverse vaccinology and pan-genomic immunoinformatics

Md. Mohaimenul Islam Tareq, Sattyajit Biswas, Farazi Abinash Rahman, Labib Sharirar Siam, Sadia Jannat Tauhida, Shamim Ahmed, Hasan Jafre Shovon, Mariya Ahmed, Kazi Afrin Jerin, Md. Nazmul Hasan

published 02 Jul 2025

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A computational study exploring echinoderm-derived compounds for inhibition of aminoglycoside acetyltransferases

Abdullah R. Alanzi, Moneerah J. Alqahtani, Jawaher H. Alqahtani, Hattan A. Alharbi

published 01 Jul 2025

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Computer-aided discovery of dual-target compounds for Alzheimer’s from ayurvedic medicinal plants

Mohibullah Shah, Sadia Pervaiz, Iqra Ahmad, Shahid Habib Ansari, Valdir Ferreira De Paula Junior, Sibtain Ahmed, Muhammed Umer Khan, Khaled Fahmi Fawy, Umar Nishan, Hanna Dib, Mohamed A.O. Abdelfattah

published 25 Jun 2025

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Computational design and cheminformatics profiling of omeprazole derivatives for enhanced proton pump inhibition of potassium-transporting ATPase alpha chain 1

Mahmudul Hasan, Md. Ifteker Hossain, Noimul Hasan Siddiquee, Ezaz Ahmed, Md Walid Hossain Talukder, Md Rahamatolla, Tasrin Nahar, Popy Rani Paul, Mahmudul Hassan Suhag, Monir Uzzaman

published 24 Jun 2025

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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

published 17 Jun 2025

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Design, synthesis, in-vivo, and in-silico studies of 1,2,3-triazole tethered derivatives of morphine as novel anti-nociceptive agents

Faeze Nourmandipour, Reihane Emadi, Peyman Salehi, Mona Kamelan Zargar Zarin, Mona Khoramjouy, Amirreza Dowlati Beirami, Mehrdad Faizi

published 16 Jun 2025

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Linalool-based silver nanoconjugates as potential therapeutics for glioblastoma: in silico and in vitro insights

Hina Manzoor, Muhammad Umer Khan, Samiullah Khan, Mohibullah Shah, Chaudhry Ahmed Shabbir, Hamad M. Alkhtani

published 12 Jun 2025

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