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Computational chemistry

Unveiling of phosphodiesterase-5 hot residues binding to xanthine derivatives for erectile dysfunction therapy: A computational drug repurposing approach

Amin O. Elzupir, Sondos A. J. Almahmoud

published 13 Nov 2025

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Synthesis of 3-(arylamino) quinazoline-2,4(1H,3H)-dione derivatives via TBHP/I₂: Molecular docking, MD simulation, DFT, and pharmacological evaluation as MTH1 inhibitors

Moeid Goudarzi Karim, Morteza Mehrdad, Davood Gheidari, Nazanin Zahra Gheidari

published 13 Nov 2025

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Structural and immunological impacts of TOLLIP nsSNPs: A computational biology approach to drug discovery and immune system modulation

Obaid Habib, Saqib Ishaq, Kamran Habib, Aishma Khattak, Wei Yang, Zesong Li, Kainat Bukhari, Amin Ullah, Ajaz Ahmad, Qurban Ali

published 13 Nov 2025

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Comprehensive analysis of effect of high-acid-value waste cooking oil on adhesion between aged asphalt and aggregates

Zhiyu Wang, Qiang Pei, Kunjie Li, Zhonghui Wang, Xiaodong Huo, Yongwei Wang, Yanfang Li, Shaoqi Kong

published 12 Nov 2025

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Network pharmacology and experiments verify the effect of triptolide on extraocular muscle fibrosis

Minmin Jiang, Ping Wang, Dandan Yu, Panpan Guo, Zhiyu Qu, Jingxiao Zhao, Shuxun Yan

published 10 Nov 2025

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Dynamic behavior of suspending nanodroplets with coming nanodroplets on solid surfaces: A molecular dynamics study

Liwei Sun, Xiaochun Pan, Jiachao Gu, Baocheng Zhan

published 07 Nov 2025

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Exposure to volatile organic compounds increases the risk of sarcopenia: Insights into association and mechanism

Maosheng Yang, Hanbin Wang, Wenlong Huang, Yi Li

published 31 Oct 2025

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In-Silico discovery of Pediatric Acute-Myeloid-Leukemia (pAML) causing druggable molecular signatures highlighting their pathogenetic processes and therapeutic agents through single-cell RNA-Seq profile analysis

Md. Foysal Ahmed, Md. Al Noman, Md. Feroj Ahmed, Md. Abdul Latif, Md. Al Amin Pappu, Md. Shariful Islam, Md. Sanoar Hossain, Md. Bayazid Hossen, Md. Fahim Faysal, Md. Mehedi Hasan, Md. Nurul Haque Mollah

published 31 Oct 2025

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Targeting MERTK tyrosine kinase: Virtual screening and molecular dynamics insights for anti-cancer drug development

Kashif Kifayat, Kamaljot Singh, Mahmood Khan, Dur E. Maknoon Razia, Sara Khan, Chengyong Dong, Liming Wang

published 30 Oct 2025

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A multi-epitope vaccine targeting a key virulence factor ClfA: An In-silico approach to combat Staphylococcus aureus infections

Md. Nipatul Hasan Nirob, Ive Sultana, Tawsif al Arian, MD. Sazidul Islam, Md Moniruzzzaman, Safia Jerin Nosi, Sajal Kumar Halder, Aparna Shil, Mahbubul Kabir Himel

published 24 Oct 2025

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Exploration of African natural products as VP35 inhibitors to combat Marburg virus infection: Molecular docking, molecular dynamics, and quantum mechanical computations

Alaa H. M. Abdelrahman, Gamal A. H. Mekhemer, Peter A. Sidhom, Mohamed A. El-Tayeb, Shahzeb Khan, Mahmoud A. A. Ibrahim

published 24 Oct 2025

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Curcumin attenuates LPS-induced inflammation in RAW 264.7 cells: A multifaceted study integrating network pharmacology, molecular docking, molecular dynamics simulation, and experimental validation

Xiaojing Gong, Dingshan Xue, Hongyan Meng, Bing Xie, Lihua Zhao, Chuanhui Zang, Jingjing Kong

published 23 Oct 2025

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Discovery of C-12 dithiocarbamate andrographolide analogue as a novel antioxidant and α-glucosidase inhibitors: In vitro and in silico studies

Utid Suriya, Chanathip Duangtha, Thanchanok Dontricharoen, Paveena Yamanont, Sakonwan Kuhaudomlarp, Prawit Thitiyanuwat, Bodee Nutho, Patcharee Arsakhant, Rungnapha Saeeng, Noppawan Phumala Morales, Supachoke Mangmool, Sutharinee Likitnukul

published 22 Oct 2025

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