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Molecular Informatics · 2017 ·Vol. 36 ·期 9 ·1600157 · IF 1.955

Studies on the Bioactivities of ACE-inhibitory Peptides with Phenylalanine C-terminus Using 3D-QSAR, Molecular Docking and in vitro Evaluation

Chunyan Qi,Guimei Lin,Rong Zhang,Wenjuan Wu

Graphical 3D-QSAR, molecular docking and activity evaluation were used to study the bioactivities of ACE-inhibitory peptides with phenylalanine C-terminus. Both CoMFA ( Q 2 =0.773, R 2 =0.992) and CoMSIA ( Q 2 =0.664, R 2 =0.990) models were constructed. According to the established models, four novel potent ACE-inhibitory tripeptides GEF, VEF, VRF, and VKF were synthesized. The IC 50 values were respectively determined to be 13 μM, 23 μM, 5 μM, and 11 μM by in vitro evaluation. The results show good agreement with the predicted values. The established models play an important role in revealing the structure-activity relationship of ACE-inhibitory peptides and designing novel peptides with enhanced biological activity.

CAS / MDL: 495-69-2

研究领域: 药理学 · 生物化学 · 计算化学

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JOURNAL OF MOLECULAR STRUCTURE · 2025 · IF 4.7

Design, synthesis, and antitumor evaluation of sophoridine derivatives as topoisomerase I inhibitors based on the topomer CoMFA model

Ya-Kun Zhang,Jian-Bo Tong,Hong-Yan Zhang,Mu-Xuan Luo,Zhi-Peng Qing,Cheng-Jian Tan

Topoisomerase I (Top I) plays a pivotal role in resolving DNA supercoiling during replication and transcription, highlighting its significance as a therapeutic target in oncology. Despite the clinical efficacy of inhibitors such as Irinotecan and Topotecan, their clinical utility is hindered by the emergence of resistance mechanisms. Sophoridine, a natural alkaloid, has demonstrated promising Top I inhibitory activity, with its derivatives showing enhanced antitumor effects. In this study, the Topomer CoMFA approach was utilized to construct a validated 3D-QSAR model to explore the structure-activity relationships (SAR) of sophoridine derivatives. Based on the model's guidance, nine derivatives were designed, four of which were synthesized and subjected to biological evaluation. Computational investigations, including molecular docking, molecular dynamics simulations, and ADMET predictions, provided detailed insights into their binding interactions and drug-like properties. These findings establish a robust theoretical framework for the rational design of sophoridine-based Top I inhibitors with potential applications in cancer treatment.

CAS / MDL: 10361-44-1 1304-85-4 100-10-7 3392-97-0 86-51-1 97682-44-5 487-68-3 7681-11-0 7646-69-7

研究领域: 药理学 · 计算化学 · 肿瘤学

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PEST MANAGEMENT SCIENCE · 2016 ·Vol. 73 ·期 5 ·917-924 · IF 2.811

Structure-based bioisosterism design, synthesis, insecticidal activity and structure–activity relationship (SAR) of anthranilic diamide analogues containing 1,2,4-oxadiazole rings

Qi Liu,Rui Zhu,Shang Gao,Shi-Han Ma,Hai-Jun Tang,Jian-Jun Yang,Ya-Mei Diao,Hong-Lei Wang,Hong-Jun Zhu

BACKGROUND Anthranilic diamide derivatives are among the most important classes of synthetic insecticides. Moreover, the 1,2,4-oxadiazole heterocycle, a bioisostere of amide, has been extensively used in pesticides. In order to discover novel molecules with high insecticidal activities, a series of anthranilic diamide analogues containing 1,2,4-oxadiazole rings were designed and synthesised. RESULTS A series of novel anthranilic diamide derivatives containing 1,2,4-oxadiazole were obtained, and confirmed by 1 H and 13 C nuclear magnetic resonance and high-resolution mass spectrometry. The structure of 3-bromo- N -(4-chloro-2-methyl-6-{3-[(methylsulphonyl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)-1-(3-chloropyridin-2-yl)-1 H -pyrazole-5-carboxamide was further characterised by X-ray diffraction analysis. In addition, bioassays showed that most of the newly synthesised compounds displayed 100% mortality against Plutella xylostella at 100 mg L −1 , and compound 3IIl showed 90% larvicidal activities at a concentration of 0.5 mg L −1 . The LC 50 value of 3IIl was 0.20 mg L −1 , which indicated that it may be used as a potential leading compound for further structural optimisation. Furthermore, brief comparative molecular field analysis (CoMFA) models were established to study the structure–activity relationships (SARs) of the title compounds. CONCLUSION Compound 3IIl may be used as a potential leading compound for further structural optimisation, and SARs and CoMFA models could provide reliable clues for further structural optimisation. © 2016 Society of Chemical Industry

研究领域: 农药化学 · 有机合成 · 生物活性研究

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Studies on the Bioactivities of ACE-inhibitory Peptides with Phenylalanine C-terminus Using 3D-QSAR, Molecular Docking and in vitro Evaluation

Design, synthesis, and antitumor evaluation of sophoridine derivatives as topoisomerase I inhibitors based on the topomer CoMFA model

Structure-based bioisosterism design, synthesis, insecticidal activity and structure–activity relationship (SAR) of anthranilic diamide analogues containing 1,2,4-oxadiazole rings