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Chemical bonding

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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Surface modification of carbon-based adsorbents derived from coal gasification slag for the efficient adsorption of trimethoprim

Zhiqiang Yang, Jia Liu, Qingchao Li

published 10 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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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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Solution structure of mouse HBS1L/SKI7-specific UBA domain in complex with ubiquitin: Implications for stalled ribosome recognition

Nobukazu Nameki, Fahu He, Minako Okada, Mari Takahashi, Kengo Tsuda, Takashi Nagata, Peter Güntert, Naohiro Kobayashi, Takanori Kigawa, Mikako Shirouzu, Akiko Tanaka, Shigeyuki Yokoyama, Yutaka Muto, Kanako Kuwasako

published 03 Jun 2026

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Probiotics, synbiotics and berberine in Type 2 diabetes mellitus: A systematic review, meta-analysis, and molecular dynamics simulation study

Md. Shadin, Md. Shimul Bhuia, Mohammed Alfaifi, Faisal H. Altemani, Abdullah H. Altemani, Faisal Alsenani, Na’il Saleh, Muhammad Torequl Islam

published 29 May 2026

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System immunoinformatics–based design of a multi-epitope vaccine candidate against La Crosse virus

Md. Habib Ullah Masum, Homaira Pervin Heema, Ahmad Abdullah Mahdeen, Syed Mohammad Lokman, Zarin Tasnim, Md. Rakibul Hasan, Sanjida Hossain Arpa, Rehana Parvin, Jannatul Ferdous, Mohammad Sharif Uddin

published 28 May 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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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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The anti-angiogenic and anti-proliferative activity of n-benzoyl-3-phenyl isoserine derivative containing 1,2,3-triazole and quinoline rings

Nawar Raad Hussein, Hayder B. Sahib, Zahraa Sabbar Omran

published 14 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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