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Computational chemistry

Exosomal gene-based predictive model and therapeutic target identification for Alzheimer’s disease: A bioinformatics analysis

Lei Ma, Dongfeng Wang, Zhenqiang Li, Gengfan Ye, Maosong Chen

published 20 Jul 2026

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Computational and experimental evaluation of Pisolithus arhizus metabolites targeting major efflux pumps of mastitis-associated Staphylococcus aureus

Hansa Gul, Iram Zahra, Zahida Nasreen, Haris Ahmed Khan, Muhammad Naeem-ul-Hassan, Nouman Ahmad, Nasir Assad, Dawit Kifle, Lennin Garrido-Palazuelos

published 16 Jul 2026

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An integrated multi-omics study of key mediators and therapeutic targets for doxorubicin-induced atrial fibrillation

Zhenli Li, Sihan Liu, Jing He, Tenghui Wang, Jingtao Ma

published 09 Jul 2026

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AI-driven molecular diversification and ligand-based optimization of macitentan derivatives targeting VEGFR1 and endothelin signaling pathways

Sümeyra Koç Sahin, Nouman Ali

published 30 Jun 2026

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Integrated in silico and in vivo larvicidal evaluation of compounds targeting juvenile hormone for malaria vector control

Eric Kibagendi Osoro, Adeniyi Ayinde Abdulwahab, Florence Ezinwa Nkemehule, Adedoyin John-Joy Owolade, Micheal Abimbola Oladosu, Wilberforce K. Ndarawit, Daramola Oluwasegun Oluwatobiloba, Moses Adondua Abah, Fidelis Ngugi, Njogu M. Kimani, Damilola Samuel Bodun

published 26 Jun 2026

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Toxicity analysis of food contaminants based on network toxicology and molecular docking: A case study of Zearalenone

Xiaobo Xu, RuiLi Miao, Ping Xu, Leishan Chen, Kun Zhao, PingHui Xu, Hanna Fotina

published 26 Jun 2026

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In-silico identification of bacterial key-genes directly or indirectly associated with the development and progression of colorectal cancer for exploring anti-bacterial agents

Nibas Kumar Pal, Md. Kaderi Kibria, Tasfia Noor, Md. Feroj Ahmed, Md. Shariful Islam, Md. Foysal Ahmed, Md. Abdul Latif, Mohammad Ali, Md. Al Noman, Dipto Kundu, Ovi Sharma, Md. Nurul Haque Mollah

published 26 Jun 2026

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Identifying potential inhibitors for wild-type EGFR tyrosine kinase through a cross-talk pathway strategy and an in-silico drug repurposing method

Dorra Abdelmalek, Kawther Bedchich, Fahmi Smaoui, Salim Kraiem, Mohamed Ali Mosrati, Mohamed Sami Aifa

published 22 Jun 2026

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Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations

Muhammad Afaq Tahir, Tahir Ali Chohan, Aisha Qayyum, Abdullah Yahya Abdullah Alzahrani, Abdullah R. Alzahrani, Zia Ur Rehman, Abida Khan, Khuram Ashfaq

published 22 Jun 2026

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Analysis of molecular targets and mechanisms of Bisphenol F (BPF)-induced non-alcoholic fatty liver disease (NAFLD) based on network toxicology and molecular dynamics

Riwei Wang, Qiangming Liao, Xianwei Liu, Liang Sun, Yun Xia

published 18 Jun 2026

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Antioxidant, antibacterial, in vitro, and in silico α-glucosidase inhibition activities and chemical profiling of Usnea cornuta Korb

Deepa Karki, Anuraj Phunyal, Tika Ram Lamichhane, Deepika Karki, Achyut Adhikari

published 12 Jun 2026

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Quercetin suppresses the progression of HBV-associated hepatocellular carcinoma by modulating the EGFR signaling pathway

Zhijuan Wang, Jinzhen Huang, Danping Huang, Rui An, Guangdong Tong, Weiqu Yuan, Mianmian Liao, Qiusheng Zhong

published 12 Jun 2026

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Structure-based pharmacophore modeling, high-throughput screening, and molecular dynamics identify a novel DrugBank-derived HIV-1 protease inhibitor

Ali Sultan Khazaal Nazal, Amjed Majid Rashid Alrashedi, Lamia Abdultef Risan Al-Iessa, Mustafa Abdulkadhim Hussein Ali Rabeea

published 12 Jun 2026

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