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Molecular docking

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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Inhibitory effects of mycosubtilin on proliferation of colon cancer SW480 cells

Jun Yang, Qiong Wu, Qian Zhou, Li Yin, Huixin Zhao, Jinyu Li

published 20 May 2026

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Hydrazone-schiff base derivatives of 4-(tert-butyl)benzoic acid as potent enzyme inhibitors: In vitro α-amylase, α-glucosidase, tyrosinase inhibition and computational studies

Imen Zghab, Sajjad Ahmad, Imtiaz Ahmad, Aftab Alam, Shah Mulk, Zainab Aziz, Masroor Kamal, Ferjeni Zouidi, Abdulrahman S. Alharbi, Ahmed A. Elhenawy, Momin Khan

published 11 May 2026

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Physicochemical, spectral, medicinal, and toxicological studies of Ketoprofen, Ibuprofen, and their major degradants: A quantum-chemical and in silico approach

Protyoi Chakraborty, Saithajit Mohajan, Omme Samia, Nusrat Jahan, Nazmul Islam, Mahbub Alam, Monir Uzzaman

published 06 May 2026

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In silico evaluation of garlic-derived organosulfur compounds as multi-target inhibitors of breast cancer biomarkers

Courage Siame, Benedict Ofori, Lily Paemka, Kwabena Owusu Danquah

published 06 May 2026

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In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation

Neha Sharma, Abhijit Debnath, Rupa Mazumder, Pallavi Rai, Rajesh Kumar Singh

published 22 Apr 2026

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Deciphering the molecular network of Trichostatin A in regulating Alzheimer’s disease screening of core genes and mechanistic investigation based on multidimensional bioinformatics and molecular simulation

Changze Ou, Binbin Chen, Jun Deng, Huajun Long

published 20 Apr 2026

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Computational investigation of African natural products as Helicobacter pylori shikimate kinase inhibitors

Hari Ram Sharma Paudel

published 20 Apr 2026

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Network pharmacology and integrative bioinformatics analyses identify PDE1A as a key target of pirfenidone in idiopathic pulmonary fibrosis

Jing Wu, Haseeb Khaliq, Yanyan Ke, Qudrat Ullah, Sheikh Arslan Sehgal, Xue Yi

published 10 Apr 2026

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Chlorotoxin does not target matrix metalloproteinase-2 in glioblastoma

Eli Blaney, Meron Demeke, Seraphine Kamayirese, Louise Monga, Laura A. Hansen, Charles R. Watts, Sándor Lovas

published 09 Apr 2026

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Elucidating the binding mechanism of Caralluma tuberculata metabolites with type 2 diabetes targets through molecular docking and dynamics simulations

Amir Ali, Zia-ur-Rehman Mashwani, Ashfaq Ahmad, Juan Pedro Luna-Arias, Gabriela Medina-Pérez, Ajaz Ahmad

published 03 Apr 2026

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Elucidating the potential carcinogenic molecular mechanisms of parabens in head and neck squamous cell carcinoma through network toxicology and molecular docking

Lei Zhao, Jianwang Yang, Tao Liu, Huan Cao, Miaomiao Yu, Baoshan Wang

published 23 Mar 2026

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Elucidating the mechanistic association of xylene inducing non-small cell lung cancer through network toxicology and molecular docking analysis

Hongquan Chen, Xiangpeng Chen, Weibin Lin, Qing Chen, Renxi Lin, Mingfang Zhang, Yuanlin Qi

published 13 Mar 2026

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