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Computational chemistry

Anti-inflammatory and immunomodulatory potential of lignans from Artemisia cina: Integrated quantum, docking, and cytokine expression studies

Montserrath Abigail León Flores, Jocelyn Maza López, Sergio David Zavaleta Iglesias, Jorge Alfredo Cuéllar-Ordaz, Héctor Alejandro de la Cruz-Cruz, Maria Inés Nicolás Vázquez, Joel Martinez, Gerardo Ramírez Rico, Cynthia González-Ruiz, María Eugenia López-Arellano, Rosa Isabel Higuera-Piedrahita

published 28 May 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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In-silico prediction of multi‑target mechanisms of Pinellia ternata phytochemicals in lung cancer: Evidence from a graph‑attention‑guided virtual screening and multi‑scale simulations

Guoqiang Bian, Yuanbin Zhang, Yuanhao Shen, Pengcheng Xiao, Daifeng Zhang, Jiadong Xie, Xiong Li, Duo Chen, Kongfa Hu, Chenjun Hu

published 18 May 2026

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In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations

Jian Zhang, Beibei Zhang, Haisong Feng, Chongxiao Sheng

published 14 May 2026

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Study on hydration characteristics and micromechanical properties of illite based on molecular dynamics

Mian Li, Zhangping Yan, Yang Xu, Qiuqi Chen, Yuhang Zhou, Xin Tang

published 12 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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Effects of boron and nitrogen doping on the electronic properties of graphene-based heterostructures with two-dimensional semiconducting materials

Zhiang Liu, Ping Huang, Yi Luo, Pinbo Huang

published 08 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 Adzo Paemka, Kwabena Owusu Danquah

published 06 May 2026

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Sodium nitrite promotes atherosclerosis via IL-1β: Network toxicology and machine learning insights

HaoBo Yang, YunFeng Yu, YongHui Zhang, YaNan Bai, YaRu Shi, WeiXiong Jian

published 05 May 2026

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An analysis method of local entropy changes from atomic fluctuations

Takafumi Ishii, Takashi Kojima, Yusuke Yasuda, Kazushi Fujimoto

published 30 Apr 2026

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Genomic and structural analysis of the endocannabinoid system in Moroccans: A novel CNR1 variant (V392A) impairs CB1 receptor stability

Hanane Abbou, Rihab Festali, Mohammed Walid Chemao-Elfihri, Mohammed Hakmi, Souad Kartti, Saber Boutayeb, Lahcen Belyamani, Rachid Eljaoudi

published 30 Apr 2026

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Pharmacophore- and QSAR-guided discovery of natural product inhibitors targeting dehydrosqualene synthase in Staphylococcus aureus

Juliana Amorim, Santiago Ortega, Ricardo Rodas, Luis Vélez, Denisse Arteaga, Juan Carpio

published 29 Apr 2026

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