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Chemical bonding

Carbothioamide functionalized paroxetine analogues as antiparasitic agents targeting the hypoxanthine-guanine-xanthine phosphoribosyltransferase enzyme: Synthesis, characterization, biochemical, biophysical, and in silico studies

Laleen Hammal, Mukhtiyar Ali, Naveera Zafar, Saima Hassan Mari, Humaira Zafar, Atia-tul- Wahab, Hina Siddiqui, Sumaira Javaid, Muhammad Iqbal Choudhary

published 22 Oct 2026

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Structure-based discovery of a novel Granzyme A (GZMA) inhibitor for autism spectrum disorder through integrative transcriptomics, virtual screening, and long-timescale molecular dynamics simulations

Metab Alharbi, Abdulrahman Alshammari, Othman Al Shabanah, Mohammed Mufadhe Alanazi, Ahmed Altuwaijri, Abdullah F. Alasmari, Talal Alshammari

published 13 Oct 2026

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3D CNN-CVAE and LSTM-guided de novo design of rotigotine derivatives targeting dopamine D1 and D3 receptors in restless legs syndrome

Sinan Eliaçık, Nouman Ali

published 09 Oct 2026

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Identification of flavonoids from natural products against hyperlipidaemia through computational approaches

Nurnazira Hanis Mustaffar Kamal, Nurul Azira Ismail, Ernie Zuraida Ali

published 09 Oct 2026

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Computational identification of natural CXCR4-binding candidates relevant to endometriosis and ovarian cancer progression

Sinan Karageçili, Deniz Inan, Nouman Ali

published 07 Oct 2026

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Investigating the anticancer potential of phytochemicals from the mangrove Rhizophora mucronata as inhibitors of lung cancer-associated proteins: Insights from multiscale computational and in silico analyses

Zena Abdul-Ameer Mahdi, Batool Shakir Abed AlmjalawI, Mollah Naimuzzaman, Md Mahabub Hasan, Ajoy Kumer, Farah Tareq Al-Alaq, Hussein O.M. Al-Dahmoshi, Faizur Rahman, Md. Fayez Al-Hakim Khan, Noor S.K. Al-Khafaji, Sarah Alwan Malik Al-Yasiri

published 07 Oct 2026

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Identification of new fucosyltransferase-8 inhibitors: An integrated biochemical, biophysical, and computational approach

Muhammad Awais, Noor Rahman, Sumaira Javaid, Atia-tul- Wahab, Thirugnanasambandam Rajendran, M. Iqbal Choudhary, Humaira Zafar

published 05 Oct 2026

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Riboflavin-sensitized UVA collagen crosslinking produced a controllable, dose-dependent increase in the nanomechanical strength of ex vivo bovine dura mater

Ioannis Vasilikos, Sukesh Mysore Swamy, Ulrich G. Hofmann, Ulrich Hubbe, Roland Rölz, Angeliki Stathi, Katerina Wolk, Daniel Strahnen, Amir El Rahal, Mukesch J. Shah, Jürgen Grauvogel, Florian Volz, Boris Mizaikoff, Lorena Diaz, Vidhya M. Ravi, Kevin Joseph, Jürgen Beck

published 28 Sep 2026

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Methylene blue removal from water using chaya-derived biochar: Effect of metabolite extraction on adsorption

Viviana Roche-Llerena, Leonardo Hernández, Raúl Pareja-Rodríguez, Geonel Rodríguez-Gattorno, María A. Fernández-Herrera

published 24 Sep 2026

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All-atom molecular dynamics simulation of Cyclophilin A in complex with Sanglifehrin A

Zahra Aliabadi, Alireza Mohebbi

published 22 Sep 2026

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Ambient light drives verteporfin-induced protein cross-linking during standard laboratory sample processing

Konstantinos G. Baroutis, Victor San Martin C. Corrêa, Dimitrios Ntentakis, Toshio Narimatsu, Evangelos S. Gragoudas, Joan W. Miller, Lucy H. Young, Demetrios G. Vavvas

published 21 Sep 2026

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Mechanistic inhibition of herpes simplex virus-1 UL21 immune-evasion function by natural-product scaffolds: A multi-tier docking, dynamics, and energetic profiling approach

Muhammad Suleman, Imtiaz Ali, Abrar Mohammad Sayaf, Fakhrul Hassan, Usama Ilahi, Mohammed Alissa, Sergio Crovella, Abdullah A. Shaito, Hadi M. Yassine

published 16 Sep 2026

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UPLC-MS metabolite profiling and antioxidant efficacy of Neopestalotiopsisclavispora isolated from Oroxylum indicum (L.) Kurz Stem Bark

Sushma Swaroopa, Amshumala Bhoothakallu Lolajaksha, Tamizh Selvan Gnanasekaran, Pavan Gollapalli, Vishakh Radhakrishna Kedilaya, Sharmila Kameyanda Poonacha

published 09 Sep 2026

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