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Computational chemistry

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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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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