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Biochemical simulations

Computational prediction of high-risk non-synonymous SNPs in human ApoE and their structural impact on amyloid-β interaction in Alzheimer’s disease pathogenesis

Md. Mainuddin Hossain, Juthi Adhikari, Amit Dutta, Afia Khandaker, Sirajul Islam, Md Masuder Rahman, Abu Zaffar Shibly

published 02 Sep 2025

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Novel thiazole derivatives as effective anti-cancer agents against human osteosarcoma cell line (SaOS-2): Microwave-assisted one-pot three-component synthesis, in vitro anti-cancer studies, and in silico investigations

Arif Mermer, Aydın Tahmasebifar, Sami A. Al-Hussain, Gizem Tatar Yılmaz, Zeynep Dilan Turgut, Aqsa Mushtaq, Ameer Fawad Zahoor, Ali Irfan, Magdi E. A. Zaki

published 26 Aug 2025

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Probing the effect of PEG-DNA interactions and buffer viscosity on tethered DNA in shear flow

Fatema Tuz Zohra, Huda Al-Zuhairi, Jefferson Reinoza, HyeongJun Kim, Andreas Hanke

published 25 Aug 2025

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Targeting the cyclin D/CDK4 Axis to unlock new therapeutic approaches to enhance cancer treatment

Ibrahim Khater, Aaya Nassar

published 22 Aug 2025

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Characterization of multi-targeted insulin-mimetic antidiabetic peptides using in silico approaches

Anas Bilal, Ghulam Mustafa

published 19 Aug 2025

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In Silico identification and modelling of FDA-approved drugs targeting T-type calcium channels

Pedro Fong, Susana Roman Garcia, Melanie I. Stefan, David C. Sterratt

published 08 Aug 2025

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ProProtein: A platform for fully automated identification of 3D structure fluctuations in MD simulation trajectories

Krzysztof Mularski, Dawid Makalowski, Marcin Okonek, Daria Glebowska, Mateusz Swiercz, Karol Kamel, Jacek Blazewicz, Maciej Antczak, Aleksandra Swiercz

published 06 Aug 2025

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Structure-based identification of bioactive compounds as trace amine-associated receptor 1 agonists for the therapeutic management of major depressive disorder

Abdelbaset Mohamed Elasbali, Ahmed S. Ali, Mohd Adnan, Taj Mohammad, Anas Shamsi, Md. Imtaiyaz Hassan

published 05 Aug 2025

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Structure-based virtual screening, molecular docking, and MD simulation studies: An in-silico approach for identifying potential MBL inhibitors

Emira Noumi, Mejdi Snoussi, Nouha Bouali, Mamdouh M. Alshammari, Hisham N. Altayb, Muhammad Afzal, Vincenzo De Feo

published 31 Jul 2025

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Evaluating the inhibitory efficacy of Oxalis phytocompounds on monoamine oxidase B: An integrated approach targeting age related neurodegenerative diseases through molecular docking and dynamics simulations

Ram Lal (Swagat) Shrestha, Shiva M. C., Ashika Tamang, Manila Poudel, Nirmal Parajuli, Aakar Shrestha, Timila Shrestha, Samjhana Bharati, Binita Maharjan, Bishnu P. Marasini, Jhashanath Adhikari Subin

published 30 Jul 2025

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Computational prediction of the pathogenic variants of arachidonate 5-lipoxygenase activating protein using Molecular Dynamics simulation

Mohamed E. Elnageeb, Imadeldin Elfaki, Gad Allah Modawe, Abdelrahman Osman Elfaki, Othman R. Alzahrani, Hytham A. Abuagla, Hayam A. Alwabsi, Adel I. Alalawy, Mohammad Rehan Ajmal, Elsiddig Idriss Mohamed, Hussein Eledum, Syed Khalid Mustafa, Elham M. Alhathli

published 30 Jul 2025

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Whole exome sequencing reveals pathogenic variants in CNGA3, CACNA1F, and RPGRIP1 in consanguineous Pakistani families with diverse retinal phenotypes

Jahangir Khan Tareen, Hamid Khan, Shamsul Ghani, Saeed Khan, Bakhtawar Khan, Yurong Wu, Muhammad Ajmal Khan, Syed Shahab Ud Din Shah, Abrar Hussain, Mubin Mustafa Kiyani, Shahid Bashir, Atta Ur Rehman, Muhammad Imran Shabbir, Hong-Tao Li

published 30 Jul 2025

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Integrated in silico identification of cholinesterase inhibitors from Nyctanthes arbor-tristis

Qazi Mohammad Sajid Jamal, Ali H. Alharbi, Varish Ahmad, Khurshid Ahmad

published 23 Jul 2025

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