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Computational chemistry

In silico investigation of novel Plasmodium Falciparum glycogen synthase kinase (pfGSk3β) inhibitors for the treatment of malaria infection

Kassim Folorunsho Adebambo, Sara Otify

published 08 Dec 2025

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Dietary flavonoids may improve insulin resistance: NHANES, network pharmacological analyses and in vitro experiments

Xiaohui Sui, Yanhong Liu, Junde Zhao, Zuocheng Wang, Guiju Zhang

published 05 Dec 2025

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Forced oscillation response of the dynamic surface tension of molten titanium

Zhiyong Yu, Wenjun Li, Xiaowei Dai, Yang Yang, Yangyang Zhao, Boxue Song

published 04 Dec 2025

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Rational design of novel Plasmodium falciparum glutamyl-tRNA synthetase inhibitors for the development of next-generation antimalarial drugs

Wesam Nofal

published 04 Dec 2025

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Mechanistic insight into the antidiabetic effects of Ficus hispida fruits: Inhibition of intestinal glucose absorption and pancreatic beta-cell apoptosis

Nusaiba Jahan, Noimul Hasan Siddiquee, Rifayat Ara Khanom Riva, Nur Uddin Chowdhury, Marjanur Rahman Bhuiyan, Khondoker Shahin Ahmed, Hemayet Hossain, Sadikur Rahman Shuvo, AFM. Shahid Ud Daula

published 01 Dec 2025

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Assessing the chemical profile and biological potentials of Tamarix smyrnensis flower extracts using different solvents by in vitro, in silico, and network methodologies

Erdi Can Aytar, Emine Incilay Torunoğlu, Abidin Gümrükçüoğlu, Saleh Al-Farraj, Alper Durmaz, Mika Sillanpää

published 01 Dec 2025

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Investigating the mechanism of oridonin against triple-negative breast cancer based on network pharmacology and molecular docking

Yuan Zhao, Song Lan, Xinyu Li, Yimin Deng, Limei Sun, Diping Yu

published 01 Dec 2025

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Computational identification of novel SIRT4 inhibitors for diabetic nephropathy using pharmacophore modeling, molecular simulations, and DFT calculations

Wenxiang He, Jianwu Chen

published 17 Nov 2025

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Perfluorinated chemicals and adolescent respiratory health: Epidemiological evidence and mechanistic insights

Xinfeng Xu, Xinyao Jiang, Meng Zou, Jinyan Hui, Guang Huang, Qian Wu

published 14 Nov 2025

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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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