Search Results - "Computer-assisted molecular modeling"

Comprehensive Experimental and Computational Characterization of a Phenylacetamide‐Based Molecule.

Authors: Agbektas, Tugba Naghiyev, Farid N. Tüzün, Burak et al.

Source: BioMed Research International. 7/14/2026, Vol. 2026, p1-16. 16p.

Network Pharmacology‐Based Identification of Potential Targets and Mechanisms of Isoginkgetin in Gastric Cancer.

Authors: Li, Linen Zhu, Huiling Cao, Kun et al.

Source: BioMed Research International. 6/16/2026, Vol. 2026, p1-13. 13p.

Single‐Cell Analysis Identifies LYPD6B as a Tumor‐Intrinsic Candidate Associated With Immunotherapy Nonresponse in Breast Cancer.

Authors: Wang, Yifei Quan, Haiwei Xu, Zhiguang et al.

Source: Thoracic Cancer. Jun2026, Vol. 17 Issue 11, p1-17. 17p.

The effects of nicotine exposure on depression: An integrative analysis combining network toxicology, molecular docking, and Mendelian randomization.

Authors: Li, Daoyuan Huang, Yuli Zhou, Tanyue et al.

Source: Tobacco Induced Diseases. Jun2026, Vol. 24, p1-10. 10p.

Synthesis, Characterization, Antimicrobial Activity, Docking, and In Silico ADMET Analysis of Some New 2,3‐Dihydrobenzo[b][1,4]thiazepine Derivatives.

Authors: Odame, Felix Ayivor-Djanie, Reuben Madanhire, Tatenda et al.

Source: BioMed Research International. 5/30/2026, Vol. 2026, p1-22. 22p.

Evaluating the Effects of Neburon Exposure on Ovarian Folliculogenesis Using Zebrafish and Mouse Granulosa Cell Line.

Authors: Chen Tang Ying Zhang Fucong Zhang et al.

Source: Environmental Health Perspectives. May2026, Vol. 134 Issue 1, p91-109. 19p.

Subject Terms: *Herbicides, *Hydrocarbons, *Fishes, *Environmental exposure, *Animal experimentation, Ovarian follicle, Biological models, Transcriptomes, Ovum, Computer-assisted molecular modeling, Research funding, Liquid chromatography-mass spectrometry, T-test (Statistics), Enzyme-linked immunosorbent assay, Reverse transcriptase polymerase chain reaction, Cellular signal transduction, Descriptive statistics, Cell lines, Rats, Metabolites, Gene expression, Immunohistochemistry, Cell culture, Research, Molecular structure, One-way analysis of variance, Stains & staining (Microscopy), Data analysis software, Human life cycle, Genotypes, Ovaries, Connective tissue growth factor

Geographic Terms: China

Structural Insights into the Stability of the Human STATI-Nipah Virus V Protein Complex from Molecular Dynamics Simulations.

Authors: MOHAMAD NASIR, Nur Syafiqah DERIS, Zakuan Zainy SALLEH, Mohd Zulkifli

Source: Malaysian Journal of Medical Sciences. 2026, Vol. 33 Issue 3, p63-70. 8p.

Heterocycle‐Tethered Aurones: Synthesis and Evaluation of α‐Glucosidase Inhibition.

Authors: Kobzar, Oleksandr L. Popova, Antonina V. Bondarenko, Svitlana P. et al.

Source: BioMed Research International. 4/17/2026, Vol. 2026, p1-14. 14p.

Synthesis, Biological Evaluation, and Molecular Docking of Tellurium‐Containing Benzothiazole Derivatives as Enzyme Inhibitors of DNA Gyrase and Dihydrofolate Reductase.

Authors: Haleha, Olha Pantyo, Valeriy Korol, Nataliya et al.

Source: BioMed Research International. 4/16/2026, Vol. 2026, p1-12. 12p.

Design, Molecular Docking and ADMET Analysis of Mannich-Base Substituted Benzimidazole Derivatives as Potential Antimicrobial Agents.

Authors: Edwardraj, Nivetha Jasmine Kuppan, Hemalatha Gopalsamy, Santhiya et al.

Source: Journal of Young Pharmacists. Apr-Jun2026, Vol. 18 Issue 2, p595-604. 10p.

Systems Pharmacology-Based in silico Decoding of the Polypharmacology Mechanisms of Silymarin against Breast Cancer.

Authors: Ravi, Pughazendhi Subbaraman, Chandrasekaran Velusamy Mylasalam, Muthukumaran et al.

Source: Journal of Young Pharmacists. Apr-Jun2026, Vol. 18 Issue 2, p357-368. 12p.

Exploring plant-based antivirals using computer-aided drug design: evidence from the Indo-Gangetic plain.

Authors: Ghosh, Suvendu Ghosh, Ramkrishna Das, Lakshmi Kanta et al.

Source: MGM Journal of Medical Sciences. Apr-Jun2026, Vol. 13 Issue 2, p311-327. 17p.

Synthesis and antitumor activity of silibinin derivatives targeting VEGFR.

Authors: Gao, Lei Zhang, Liang-Feng Li, Yan et al.

Source: Journal of Asian Natural Products Research. Mar2026, Vol. 28 Issue 3, p458-468. 11p.

Evaluation of Ginsenosides and Their Derivatives From Panax ginseng as Aromatase Inhibitors for Breast Cancer Treatment—An in silico study.

Authors: Madhan, Jayasri Gokila Sekaran, Surya Akshaya, Rajeswari Nambirajan et al.

Source: BioMed Research International. 2/16/2026, Vol. 2026, p1-16. 16p.

Exploring the Therapeutic Mechanism of Xiehuo Pingtu San in Treating Thyroid Eye Disease Based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.

Authors: Wang, Ping Liu, Ruiyan Shang, Xin et al.

Source: International Journal of Endocrinology. 2/12/2026, Vol. 2026, p1-24. 24p.

Investigation of Carbonic Anhydrase Inhibition, Antioxidant Properties, and Selective Anticancer Activity of Methyl‐Substituted Halogenated and Methoxy Conduritols.

Authors: Bostancı, Hayrani Eren Yıldırım, Ebrar Büşra Çetin, Feyza Nur et al.

Source: BioMed Research International. 2/12/2026, Vol. 2026, p1-19. 19p.

Antitrypanosomal Activity and Molecular Docking Studies of Lobetyolin From Lobelia rhynchopetalum Hemsl. Root Extract Against Trypanosoma congolense Field Isolates.

Authors: Yimer, Selamawit Tewelde, Eyael Bisrat, Daniel et al.

Source: BioMed Research International. 2/4/2026, Vol. 2026, p1-15. 15p.

Antitumor Effects of Broadleaf Vetch Against Esophageal Squamous Cell Carcinoma Through Dual Mechanisms: Suppressing EMT and Inducing Ferroptosis with Predicted Hepatorenal Toxicity—An Integrative Network Pharmacology and Toxicology Study.

Authors: Xing, Yuxuan Chen, Siao Hu, Kang et al.

Source: Cancers. Feb2026, Vol. 18 Issue 3, p370. 26p.

A Novel AP4M1 Variant in an Iranian Child with Spastic Paraplegia 50: A Case Report and Molecular Docking Approach.

Authors: Lashgarian, Hamed Esmaeil Jalalvand, Masumeh Zand, Maryam et al.

Source: Iranian Journal of Medical Sciences. Jan2026, Vol. 51 Issue 1, p70-76. 7p.

Unraveling the mechanisms of nicotine-induced osteoporosis via network toxicology, bioinformatics, and molecular docking.

Authors: Xu, Song Wang, Guozhu Liu, Jiaxin et al.

Source: Tobacco Induced Diseases. Jan2026, Vol. 24, p1-10. 10p.