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Computational chemistry

Forced oscillation response of the dynamic surface tension of molten titanium

Zhiyong Yu, Wenjun Li, [ ... ], Boxue Song

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

Wesam Nofal

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, [ ... ], AFM. Shahid Ud Daula

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, [ ... ], Mika Sillanpää

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

Yuan Zhao, Song Lan, [ ... ], Diping Yu

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

Wenxiang He, Jianwu Chen

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

Xinfeng Xu, Xinyao Jiang, [ ... ], Qian Wu

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

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

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

Obaid Habib, Saqib Ishaq, [ ... ], Qurban Ali

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

Zhiyu Wang, Qiang Pei, [ ... ], Shaoqi Kong

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

Minmin Jiang, Ping Wang, [ ... ], Shuxun Yan

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

Liwei Sun, Xiaochun Pan, Jiachao Gu, Baocheng Zhan

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