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Integrated CDFT, Biological Evaluation, Molecular Docking Simulation, Molecular Motion Dynamics, and Pharmacokinetic Properties of Pyrimidine Nucleoside Derivatives as Potential Antimicrobial Agents.

• Authors : Hossain, Md. Ahad¹ (AUTHOR); Pradhan, Amit Kumar² (AUTHOR); Mondal, Paritosh² (AUTHOR)

• Source: Journal of Chemistry. 4/1/2026, Vol. 2026, p1-27. 27p.

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Combatting biofilm formation of Klebsiella pneumoniae and Bacillus subtilis clinical strains from the oral cavity using biogenic Se-NPs: molecular docking simulation and cytotoxic effects on HepG2 cancer cells

• Authors : Abdullah Yousef; Mohammed Abu-Elghait; Mohamed S. Rizk

Subjects: Molecular Docking Simulation; Klebsiella pneumoniae; Mouth

• Source: BMC Microbiol

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抗 CD28 纳米抗体的晶体结构解析、分子对接模拟及抗原表位鉴定.

• Authors : 艾泓如¹; 郑欣亚¹; 李光耀²

• Source: Chinese Journal of Biochemistry & Molecular Biology. Feb2026, Vol. 42 Issue 2, p308-317. 10p.

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Microbial enzymes for the biodegradation of polylactic acid (PLA): molecular docking simulation and biodegradation pathway proposal.

• Authors : Lu, Jiaxin^1,2,3 (AUTHOR); Zhang, Luxi^1,3,4 (AUTHOR); Wang, Jiancheng² (AUTHOR)

• Source: Environmental Reviews. 1/28/2025, Vol. 33, p1-18. 18p.

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Exploring novel of 1,2,4-triazolo[4,3-a]quinoxaline sulfonamide regioisomers as anti-diabetic and anti-Alzheimer agents with in-silico molecular docking simulation

• Authors : Moustafa S. Abusaif; Ahmed M. Sh El-Sharief; Yehia A. Mohamed

Subjects: Sulfonamides; Science; alpha-Glucosidases

• Source: Sci RepScientific Reports, Vol 15, Iss 1, Pp 1-20 (2025)

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Toxicity Mechanism of 2,3,7,8-Tetrachlorodibenzo- p -dioxin (TCDD) as Opportunity for Development of New Targeted Therapies Targeting Aryl Hydrocarbon Receptors (AhR)—Molecular Docking Simulation Study.

• Authors : Vuckovski, Andrej¹ (AUTHOR); Gjorgieva Ackova, Darinka¹ (AUTHOR)

• Source: Future Pharmacology. Mar2026, Vol. 6 Issue 1, p15. 14p.

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Versatile properties of Opuntia ficus-indica (L.) Mill. flowers: In vitro exploration of antioxidant, antimicrobial, and anticancer activities, network pharmacology analysis, and In-silico molecular docking simulation.

• Authors : Mwaheb MA; Botany Department, Faculty of Science, Fayoum University, Fayoum, Egypt.; Reda NM

Subjects: Flowers*/Flowers*/Flowers*/chemistry ; Antioxidants*/Antioxidants*/Antioxidants*/pharmacology ; Antioxidants*/Antioxidants*/Antioxidants*/chemistry

• Source: PloS one [PLoS One] 2024 Nov 04; Vol. 19 (11), pp. e0313064. Date of Electronic Publication: 2024 Nov 04 (Print Publication: 2024).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet

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Astragalin improves cognitive disorder in Alzheimer's disease: Based on network pharmacology and molecular docking simulation.

• Authors : Du R; College of Chinese Medicinal Materials, Jilin Agricultural University, Changchun, China.; Pei H

Subjects: Alzheimer Disease*/Alzheimer Disease*/Alzheimer Disease*/drug therapy ; Alzheimer Disease*/Alzheimer Disease*/Alzheimer Disease*/metabolism ; Kaempferols*/Kaempferols*/Kaempferols*/pharmacology

• Source: CNS neuroscience & therapeutics [CNS Neurosci Ther] 2024 Aug; Vol. 30 (8), pp. e14799.Publisher: Wiley-Blackwell Country of Publication: England NLM ID: 101473265 Publication Model: Print Cited Medium: Internet ISSN: 1755-5949

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Synthesis, Spectral Studies, Corrosion Inhibition Potential, Density Functional Theory Calculations and Molecular Docking Simulation of CU(II) Complexes having Pentadentate Schiff Base Ligand.

• Authors : Varalakshmi, T.¹; Praveen, S.¹; Geetha, Kannappan¹

• Source: Journal of Chemical Health Risks. 2025, Vol. 15 Issue 6, p107-116. 10p.

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Potential anticancer agents from genus Aerva based on tubulin targets: an in-silico integration of quantitative structure activity relationship (QSAR), molecular docking, simulation, drug-likeness, and density functional theory (DFT) analysis

• Authors : Afzal Kinza; Shafiq Nusrat; Rashid Maryam

Subjects: aerva; allosteric site; flare

• Source: Open Chemistry, Vol 23, Iss 1, Pp 307-26 (2025)

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