云南高校图书馆联盟文献共享服务平台- ADMET

ADMET: 作品数：56被引量：102H指数：6; 导出分析报告; 相关领域：医药卫生理学更多>>; 相关作者：蒋华良程铮王志王红郑思更多>>; 相关机构：华东理工大学上海理工大学中国科学院中国食品药品检定研究院化学药品检定所更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金国家科技重大专项福建省自然科学基金河北省自然科学基金更多>>

2-苯基苯并咪唑类RORγ反向激动剂的3D-QSAR、分子对接和分子动力学研究: 《化学通报(中英文)》2025年第3期335-343,共9页吴伟俊吴峥李梦婷; 国家大学生创新创业训练计划项目(202010598035);国家自然科学基金项目(82260671)资助。; 维甲酸受体相关孤儿受体γ(RORγ)在去势抵抗性前列腺癌(CRPC)细胞增殖、存活和迁移中起重要作用。研究表明,RORγ反向激动剂能有效地克服CRPC耐药,极具开发前景。本文基于Topomer CoMFA技术构建了预测能力较优的RORγ反向激动剂3D-QSA...; 关键词：2-苯基苯并咪唑类衍生物去势抵抗性前列腺癌 3D-QSAR 虚拟筛选分子对接分子动力学 ADMET

GC-MS Analysis,Antimicrobial Activity,and Genotoxicity of Pimpinella anisum Essential oil:In Vitro,ADMET and Molecular Docking Investigations: 《Phyton-International Journal of Experimental Botany》2025年第3期809-824,共16页Ahmed Qasem; Pimpinella anisum,commonly known as anise,is generally used in both folk medicine and the culinary world.In traditional medicine,it is valued for its digestive,respiratory,and antispasmodic properties.This study aims ...; 关键词：ADMET molecular docking GENOTOXICITY ANTIMICROBIAL in vitro study anti-bacterial agents drug development

Multi-target inhibition property of Persicaria hydropiper phytochemicals against gram-positive and gram-negative bacteria via molecular docking,dynamics simulation,and ADMET analysis: 《Digital Chinese Medicine》2025年第1期76-89,共14页Golak Majumdar Shyamapada Mandal; Research Grants of Senior Research Fellowship in favor of first author(Gloak Majumdar)from Council of Scientific and Industrial Research(CSIR,New Delhi,Government of India)(CSIR-SRF)with Award No.09/1151/(0008)2020-EMR-I.; Objective To evaluate the antibacterial potential of bioactive compounds from Persicaria hydropiper(L.)(P.hydropiper)against bacterial virulence proteins through molecular docking(MD)and experimental validation.Method...; 关键词：Persicaria hydropiper phytochemicals Molecular docking Molecular dynamics simulation Bacterial pathogenicity-related proteins PHARMACOKINETICS

甘草查尔酮A对神经毒素损伤PC12细胞的保护作用及分子动力学模拟研究: 《天然产物研究与开发》2024年第12期2008-2015,2007,共9页姚娟刘圆圆张敏刘雪枫靳晓杰; 甘肃省自然科学基金(21JR1RA270);2022年陇原青年创新创业人才(个人)项目。; 研究甘草查尔酮A对神经毒素6-羟基多巴胺(6-hydroxydopamine,6-OHDA)损伤PC12细胞的保护作用并采用分子模拟探究其机制。首先测定甘草查尔酮A对体外ABTS及DPPH自由基的清除活性。其次采用MTT法、测定细胞培养基中乳酸脱氢酶(lactate deh...; 关键词：甘草查尔酮A 氧化损伤核因子E2相关因子 KEAP1 神经保护 ADMET

New 4-imino-4H-Chromeno[2,3-d]Pyrimidin-3(5H)-Amine: Synthesis, Cytotoxic Effects on Tumoral Cell Lines and in Silico ADMET Properties: 《International Journal of Organic Chemistry》2024年第3期107-122,共16页Marwa Dhiabi Sirine Karoui Mehdi Fakhfakh Souhir Abid Emmanuelle Limanton Rémy Le Guével Thierry Charlier Ludovic Paquin Jean-Pierre Bazureau Houcine Ammar; The synthesis of new 4-imino-4H-chromeno[2,3-d]pyrimidin-3(5H)-amine in four steps including one step under microwave dielectric heating is reported. The structural identity of the synthesized compounds was establishe...; 关键词：2-Amino-4H-Chromene 4H-Chromeno[2 3-d]Pyrimidin-3(5H)-Amine Microwave Irradiation Tumoral Cell Line in Silico ADMET

设计与筛选靶向PI3Kα的去氢骆驼蓬碱衍生物及其分子动力学验证: 《生物信息学》2024年第3期204-216,共13页王昭志贺宏吉仲春红卡迪热娅·艾克拉木白静雅王梅; 国家自然科学基金项目(No.81760637); 以PI3Kα作为靶蛋白,采用计算机辅助设计的方法优化去氢骆驼蓬碱结构,获得与靶蛋白结合力较高的化合物。在此基础上,利用分子对接,三维定量构效关系(3D-QSAR)和分子动力学技术验证了修饰化合物与靶蛋白的结合能力和稳定性。最后筛选出...; 关键词：去氢骆驼蓬碱虚拟筛选 3D-QSAR 分子动力学 ADMET

Structure-based discovery of F.religiosa phytochemicals as potential inhibitors against Monkeypox(mpox)viral protein: 《Journal of Biosafety and Biosecurity》2024年第3期157-169,共13页Ranjan K.Mohapatra Ahmed Mahal Pranab K.Mohapatra Ashish K.Sarangi Snehasish Mishra Meshari A.Alsuwat Nada N.Alshehri Sozan M.Abdelkhalig Mohammed Garout Mohammed Aljeldah Ahmad A.Alshehri Ahmed Saif Mohammed Abdulrahman Alshahrani Ali S.Alqahtani Yahya A.Almutawif Hamza M.A.Eid Faisal M Albaqami Mohnad Abdalla Ali A.Rabaan; Outbreaks of Monkeypox(mpox)in over 100 non-endemic countries in 2022 represented a serious global health concern.Once a neglected disease,mpox has become a global public health issue.A42R profilinlike protein from mp...; 关键词：MONKEYPOX Mpox PHYTOCHEMICAL Molecular docking MD simulation ADMET QSAR

吴茱萸肝毒性机制的阐明——基于QSAR毒性预测和代谢组学研究被引量：1: 《Acupuncture and Herbal Medicine》2024年第2期257-270,I0013,I0014,共16页杨春启赖成材茹毅沈宝英吴香军崔佳露李方杨张程师卓钱庆元肖成荣王宇光张伯礼高月; supported by Major Program of National Natural Science Foundation of China (82192910);the Innovation Team and Talents Cultivation Program of National Administration of Traditional Chinese Medicine (ZYYCXTD-C-202009 and ZYYCXTD-D-202207)。; [目的]吴茱萸是临床上治疗胃肠道疾病的中药,已被广泛应用。然而,吴茱萸在《中国药典》及本草著作中被认为是一种“小毒”的中药。本研究采用毒性预测与体内外研究相结合的方法,鉴定吴茱萸的毒性成分和毒性靶器官,并从代谢角度探讨其毒...; 关键词：ADMET Prodictor 吴茱萸吴茱萸碱肝毒性 LD50 代谢组学

Alpinia galanga bioactive constituents as multi-target inhibitors of SARS-CoV-2 proteins:a molecular docking,molecular simulation and ADMET analysis: 《Traditional Medicine Research》2024年第4期62-76,共15页Sathianarayanan Sankaran Jubie Selvaraj Shyam Sundar Pottabathula Krishnan Namboori Baskar Venkidasamy Naiyf Sultan Alharbi Shine Kadaikunnan Muthu Thiruvengadam Sankaranarayanan Murugesan; the Researchers Supporting Project Number(RSP2023R70);King Saud University,Riyadh,Saudi Arabia.The authors are thankful to the Department of Pharmaceutical Chemistry and analysis,Amrita School of Pharmacy,Kochi,Amrita Vishwa Vidyapeetham and JSS College of Pharmacy,Ooty.The authors thank the ALTEM technologies Pvt.Ltd.,India for providing the evaluation license for the study.; Background: The coronavirus pandemic has affected the entire world. It is well-known that targeting the main protease, interleukin-6, transmembrane protease serine-2, ACE-2 and RNA dependent RNA polymerase receptors w...; 关键词：COVID-19 Alpinia galanga molecular docking ADMETox molecular dynamics

喹啉酮类BRD4抑制剂的3D-QSAR研究: 《广州化学》2024年第1期56-61,I0003,共7页刘亚平程平张淑平; 使用比较分子力场分析法(CoMFA)和比较分子相似性指数法(CoMSIA)对33个已报道的喹啉酮类BRD4抑制剂进行3D-QSAR模型建立,研究了其化学结构和生物活性间的关系,并用计算机辅助药物设计(computer-aided drug design,CADD)设计出7个喹啉酮...; 关键词：喹啉酮 BRD4抑制剂 3D-QSAR COMFA COMSIA ADMET 类药性

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