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Density functional theory

Machine learning-guided identification and simulation-based validation of potent JAK3 inhibitors for cancer therapy

Hailang Wei, Qingyun Wang

published 12 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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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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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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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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Spectroscopic and DFT techniques on the mechanism of scavenging •OH radicals by crocin

Minglei Qu, Wenhui Fang, Zhiwei Men

published 21 Oct 2025

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Structure-guided discovery and characterization of novel FLT3 inhibitors for acute myeloid leukemia treatment

Bishal Budha, Gourab Basu Choudhury, Md. Shohag Hossain, Arjun Acharya

published 13 Oct 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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Potential Azo-8-hydroxyquinoline derivatives as multi-target lead candidates for Alzheimer’s disease: An in-depth in silico study of monoamine oxidase and cholinesterase inhibitors

Fatima Zahra Guerguer, Bouchra Rossafi, Oussama Abchir, Yasir S. Raouf, Dhabya Bakhit Albalushi, Abdelouahid Samadi, Samir Chtita

published 30 Jan 2025

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Moroccan natural products for multitarget-based treatment of Alzheimer’s disease: A computational study

Fatima Zahra Guerguer, Amal Bouribab, El Mehdi Karim, Meriem Khedraoui, Fatiha Amegrissi, Yasir S. Raouf, Abdelouahid Samadi, Samir Chtita

published 16 Jan 2025

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Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies

Maram B. Alhawarri, Mohammad G. Al-Thiabat, Amit Dubey, Aisha Tufail, Katreen Banisalman, Ghazi A. Al Jabal, Eman Alkasasbeh, Esra’a Ibrahim Al-Trad, Bilal Harieth Alrimawi

published 07 Jan 2025

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A DFT investigation on the potential of beryllium oxide (Be₁₂O₁₂) as a nanocarrier for nucleobases

Mahmoud A. A. Ibrahim, Maggie N. S. Hanna, Al-shimaa S. M. Rady, Peter A. Sidhom, Shaban R. M. Sayed, Mohamed A. El-Tayeb, Ahmed M. Awad, Hatem Tallima, Tamer Shoeib

published 22 Nov 2024

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Screening the organic materials database for superconducting metal-organic frameworks

Alexander Tyner, Alexander V. Balatsky

published 08 Nov 2024

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