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Computational chemistry

Antiproliferative activity of Grewia villosa ethyl acetate extract on cervical cancer HeLa cell line: Mechanistic insights through network pharmacology and functional assays approach

Sally Wambui Kamau, Mercy Jepkorir, Gilbert Kipkoech, Inyani John Lino Lagu, Wesley Kanda, Susan Kibunja, Rakita Letoluo, Shadrack Barmasai, Alice Wanyoko, Vincent Ruttoh, James Kuria, Peter Githaiga Mwitari, Mathew Piero Ngugi, Sospeter Ngoci Njeru

published 24 Sep 2025

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Dual efficacy-toxicity of Chelidonii Herba in chronic obstructive pulmonary disease: Integrated network pharmacology, immune profiling and molecular docking

Guoliang Chen, Tianqing Wang

published 23 Sep 2025

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Identification and 3D modeling of bioactive peptides from Lactobacillus brevis RAMULAB49 protein hydrolysate with in silico ERK1 phosphorylation inhibition activity targeting diabetic nephropathy

Reshma Mary Martiz, Ramith Ramu, Hemalatha Nambisan, Ameer Suhail, Mohammad Raish, Shashank M. Patil, Ashwini P., Mahesh B., Maciej Przybyłek, Piotr Bełdowski, Alina Sionkowska, Kefeng Li, Xijun Tang

published 22 Sep 2025

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CD44 as a novel therapeutic target in pulmonary arterial hypertension: Insights from multi-omics integration and molecular docking

Wei Chen, Lingling Zhang, Haiyan Qi

published 19 Sep 2025

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Structural stability-guided scaffold hopping and computational modeling of tankyrase inhibitors targeting colorectal cancer

Mohammed Merae Alshahrani

published 19 Sep 2025

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Thiazole-carboxamide derivatives as potent antioxidant agents with drug-like properties: In vitro, molecular docking, and DFT studies

Mohammed Hawash, Dina Ghannam, Leen Dawoud, Mais Dawoud, Ahmed Eid, Lara Alhajj, Mohammed T. Qaoud

published 19 Sep 2025

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Biochemical description of ozonized propolis and its activity against pathogenic microorganisms, cancer cells, and inflammation with molecular docking interaction

Aisha M. H. Al-Rajhi, Sulaiman A. Alsalamah, Husam Qanash, Abdulrahman S. Bazaid, Abdu Aldarhami, Hashim R. Felemban, Hattan S. Gattan, Norah Mohammed AlZamil, Dalia Daws, Tarek M. Abdelghany

published 17 Sep 2025

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Resolution of physics and deep learning-based protein engineering filters: A case study with a lipase for industrial substrate hydrolysis

Spencer Gardiner, Peter Dollinger, Filip Kovacic, Jörg Pietruszka, Daniel H. Ess, Karl-Erich Jaeger, Gunnar F. Schröder, Dennis Della Corte

published 12 Sep 2025

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Impingement of suspending droplets with coming ones at different off-central distances: A molecular dynamics study

Liwei Sun, Ye Han, Wei Shen, Chuiye Meng, Baocheng Zhan, Jiachao Gu

published 12 Sep 2025

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Exploring Dolichos lablab compounds as potential inhibitors for fusion (F) protein of human metapneumovirus (HMPV): A systematic computational approach

Md. Mainuddin Hossain, Md. Jahid Hasan Apu, Md. Faisal Bin Abdul Aziz, Md. Tanzimur Rahman Tanjil, Liton Chandra Das, Antora Kar, Fatematuz Zuhura Evamoni, Md. Mahbub Morshed

published 11 Sep 2025

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HLX and SLC25A20: Immunologic regulators bridging ankylosing spondylitis and uveitis via multi-omics integration and machine learning

Weiming Cai, Huayan Chen, Dong Huang, Xiaoli Ma, Dongbo Jiang, Tangming Guan

published 10 Sep 2025

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Insights into impact of polar protic and aprotic solvents on bioactive features of 3-(Dimethylaminomethyl)-5-nitroindole: A DFT study and molecular dynamics simulations

Stève-Jonathan Koyambo-Konzapa, Berthelot S. D. Ramlina Vamhindi, Bekzod Khudaykulov, Peter A. Sidhom, Shahzeb Khan, Ashraf M. M. Abdelbacki, Alaa H. M. Abdelrahman, Mahmoud A. A. Ibrahim

published 10 Sep 2025

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Identification of silibinin and isotretinoin as potent up-regulators of sFRP4 (Wnt antagonist): In silico prediction and in vitro validation in breast cancer

Rehana Ramzan, Shazia Anwer Bukhari, Azhar Rasul

published 08 Sep 2025

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