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Computational chemistry

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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Integrative computational analysis of plant-derived flavonoids as inhibitors of Listeriolysin O and Internalin A in Listeria monocytogenes

Shahadul Hassan Sourav, Noimul Hasan Siddiquee, Rahnuma Tabassum, Lamia Islam, Syed Kashif Zaidi, Mohammad Sharif Uddin, Sumita Rani Saha, Imam Hossain

published 09 Jun 2026

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Biochemical and antidiabetic properties of Elaeocarpus angustifolius Blume: In vitro, In vivo, and In silico insights

Sabina Panth, Rojina Devkota, Amar Waiba, Tika Ram Lamichhane, Prajwal Acharya, Begum Rokeya, Amit Jaisi, Achyut Adhikari

published 08 Jun 2026

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Size-dependent mechanical performance and defect sensitivity in T4,4,4-graphyne nanosheets: A comprehensive multi-parameter investigation

Yanping Fu, Linlin Zhang, Jie Zhang

published 05 Jun 2026

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Atomistic insight into Al-Mg friction stir welding process via molecular dynamics simulation

Van-Thuc Nguyen, Van Huong Hoang, Thanh Tan Nguyen, Tran Ngoc Thien, Xuan-Tien Vo, Van Thanh Tien Nguyen

published 04 Jun 2026

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In silico characterization of bioactive phytochemicals as antivirals targeting the reovirus σ1 protein for inhibiting σ1-mediated host cell entry

Eitu Dey, Shipon Dey, Leu Nandi, Sayed Huzaifa Mumit, Refatul Arfat, Saifur Rahman Saif, Md. Monirul Islam

published 03 Jun 2026

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Comparative unfolding of the Trp-cage miniprotein in anionic and cationic surfactants

Osita Sunday Nnyigide, Haewon Byeon, Uchenna Esther Okpete

published 03 Jun 2026

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In silico pharmacological analysis of Tinospora cordifolia compounds targeting African swine fever virus B175L

Kasuni Karunarathne, Saumya Poorni, Nethra Jayampathi, Hasitha Dhananjaya, Anju Hasintha, Malinda Hulugalla, Thilini A.N. Mahakapuge, Nadeeka Nethmini, Naveed Iqbal, Barana Jayawardana, Lakmal Ranathunga

published 03 Jun 2026

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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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