Works matching DE "COMPARATIVE molecular field analysis"

Results: 151

Comparative Molecular Field Analysis and Molecular Docking Studies on Quinolinone Derivatives Indicate Potential Hepatitis C Virus Inhibitors.

Published in:

Cell Biochemistry & Biophysics, 2019, v. 77, n. 2, p. 139, doi. 10.1007/s12013-019-00867-4

By:

Malathi, Kullappan;
Ramaiah, Sudha;
Anbarasu, Anand

Publication type:

Article

Design, Synthesis, Biological Evaluation, and Molecular Modeling of 2-Difluoromethylbenzimidazole Derivatives as Potential PI3Kα Inhibitors.

Published in:

Molecules, 2022, v. 27, n. 2, p. 387, doi. 10.3390/molecules27020387

By:

Wang, Xiangcong;
Zhang, Moxuan;
Zhu, Ranran;
Wu, Zhongshan;
Wu, Fanhong;
Wang, Zhonghua;
Yu, Yanyan

Publication type:

Article

Quantitative Structure–Activity Relationships of Natural-Product-Inspired, Aminoalkyl-Substituted 1-Benzopyrans as Novel Antiplasmodial Agents.

Published in:

Molecules, 2021, v. 26, n. 17, p. 5249, doi. 10.3390/molecules26175249

By:

Wunsch, Friederike M.;
Wünsch, Bernhard;
Bernal, Freddy A.;
Schmidt, Thomas J.

Publication type:

Article

Synthetic Analogues of Aminoadamantane as Influenza Viral Inhibitors—In Vitro, In Silico and QSAR Studies.

Published in:

Molecules, 2020, v. 25, n. 17, p. 3989, doi. 10.3390/molecules25173989

By:

Chayrov, Radoslav;
Parisis, Nikolaos A.;
Chatziathanasiadou, Maria V.;
Vrontaki, Eleni;
Moschovou, Kalliopi;
Melagraki, Georgia;
Sbirkova-Dimitrova, Hristina;
Shivachev, Boris;
Schmidtke, Michaela;
Mitrev, Yavor;
Sticha, Martin;
Mavromoustakos, Thomas;
Tzakos, Andreas G.;
Stankova, Ivanka

Publication type:

Article

Novel Anthraquinone Compounds Inhibit Colon Cancer Cell Proliferation via the Reactive Oxygen Species/JNK Pathway.

Published in:

Molecules, 2020, v. 25, n. 7, p. 1672, doi. 10.3390/molecules25071672

By:

Li, Yuying;
Guo, Fang;
Guan, Yingying;
Chen, Tinggui;
Ma, Kaiqing;
Zhang, Liwei;
Wang, Zhuanhua;
Su, Qiang;
Feng, Liheng;
Liu, Yaoming;
Zhou, Yuzhi

Publication type:

Article

Profiling the Structural Determinants of Aryl Benzamide Derivatives as Negative Allosteric Modulators of mGluR5 by In Silico Study.

Published in:

Molecules, 2020, v. 25, n. 2, p. 406, doi. 10.3390/molecules25020406

By:

Zhao, Yujing;
Chen, Jiabin;
Liu, Qilei;
Li, Yan

Publication type:

Article

Investigating the Binding Mode of Reversible LSD1 Inhibitors Derived from Stilbene Derivatives by 3D-QSAR, Molecular Docking, and Molecular Dynamics Simulation.

Published in:

Molecules, 2019, v. 24, n. 24, p. 4479, doi. 10.3390/molecules24244479

By:

Xu, Yongtao;
He, Zihao;
Yang, Min;
Gao, Yunlong;
Jin, Linfeng;
Wang, Meiting;
Zheng, Yichao;
Lu, Xiaoyuan;
Zhang, Songjie;
Wang, Chang;
Zhao, Zongya;
Zhao, Junqiang;
Gao, Qinghe;
Duan, Yingchao;
González, Florenci V.

Publication type:

Article

Computational Approaches for Drug Discovery.

Published in:

2019

By:

Brogi, Simone

Publication type:

Editorial

Synthesis, Anti-Proliferative Activity Evaluation and 3D-QSAR Study of Naphthoquinone Derivatives as Potential Anti-Colorectal Cancer Agents.

Published in:

Molecules, 2018, v. 23, n. 1, p. 186, doi. 10.3390/molecules23010186

By:

Acuña, Julio;
Piermattey, Jhoan;
Caro, Daneiva;
Bannwitz, Sven;
Barrios, Luis;
López, Jairo;
Ocampo, Yanet;
Vivas-Reyes, Ricardo;
Aristizábal, Fabio;
Gaitán, Ricardo;
Müller, Klaus;
Franco, Luis

Publication type:

Article

Synthesis, Biological Activities, and Quantitative Structure--Activity Relationship (QSAR) Study of Novel Camptothecin Analogues.

Published in:

Molecules, 2015, v. 20, n. 5, p. 8634, doi. 10.3390/molecules20058634

By:

Dan Wu;
Shao-Yong Zhang;
Ying-Qian Liu;
Xiao-Bing Wu;
Gao-Xiang Zhu;
Yan Zhang;
Wei Wei;
Huan-Xiang Liu;
An-Liang Chen

Publication type:

Article

Synthesis, Antifungal Activity and QSAR of Some Novel Carboxylic Acid Amides.

Published in:

Molecules, 2015, v. 20, n. 3, p. 4071, doi. 10.3390/molecules20034071

By:

Shijie Du;
Huizhe Lu;
Dongyan Yang;
Hong Li;
Xilin Gu;
Chuan Wan;
Changqing Jia;
Mian Wang;
Xiuyun Li;
Zhaohai Qin

Publication type:

Article

Combined Pharmacophore Modeling, 3D-QSAR, Homology Modeling and Docking Studies on CYP11B1 Inhibitors.

Published in:

Molecules, 2015, v. 20, n. 1, p. 1014, doi. 10.3390/molecules20011014

By:

Rui Yu;
Juan Wang;
Rui Wang;
Yong Lin;
Yong Hu;
Yuanqiang Wang;
Mao Shu;
Zhihua Lin

Publication type:

Article

A 3D QSAR Study of Betulinic Acid Derivatives as Anti-Tumor Agents Using Topomer CoMFA: Model Building Studies and Experimental Verification.

Published in:

Molecules, 2013, v. 18, n. 9, p. 10228, doi. 10.3390/molecules180910228

By:

Weimin Ding;
Miao Sun;
Shaman Luo;
Tao Xu;
Yibo Cao;
Xiufeng Yan;
Yang Wang

Publication type:

Article

Improvements and advances in core outcome set methodology: proceedings of the CS-COUSIN & COMFA Joint Meeting.

Published in:

2023

By:

Dirr, McKenzie A.;
Alam, Murad;
Apfelbacher, Christian;
Drewitz, Karl-Philipp;
Kang, Bianca Y.;
Munblit, Daniel;
Nekliudov, Nikita;
Seylanova, Nina

Publication type:

Editorial

Molecular Virtual Screening Studies of Herbicidal Sulfonylurea Analogues Using Molecular Docking and Topomer CoMFA Research.

Published in:

Journal of Structural Chemistry, 2019, v. 60, n. 2, p. 210, doi. 10.1134/S0022476619020057

By:

Tong, J.;
Jiang, G.;
Li, L.;
Li, Y.

Publication type:

Article

Estimating antiwear properties of esters as potential lubricant-based oils using QSTR models with CoMFA and CoMSIA.

Published in:

Friction (2223-7704), 2018, v. 6, n. 3, p. 289, doi. 10.1007/s40544-017-0175-5

By:

Wang, Zhan;
Wang, Tingting;
Yang, Guoyan;
Gao, Xinlei;
Dai, Kang

Publication type:

Article

Isosteric design of friction-reduction and anti-wear lubricant additives with less sulfur content.

Published in:

Friction (2223-7704), 2018, v. 6, n. 2, p. 164, doi. 10.1007/s40544-017-0162-x

By:

Xinlei GAO;
Denghui LIU;
Ze SONG;
Kang DAI

Publication type:

Article

3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives.

Published in:

Journal of Mathematical Chemistry, 2023, v. 61, n. 5, p. 1205, doi. 10.1007/s10910-023-01455-x

By:

Liu, Yunmei;
Tian, Zejie;
Li, Hui;
Liu, Zhenhua;
Shi, Lei;
Yang, Lingyan

Publication type:

Article

Docking & COMFA, COMSIA Studies of Benzimidazole Analogues as α- Gucosidase Inhibitors.

Published in:

International Journal of Pharmacy & Life Sciences, 2018, v. 9, n. 2, p. 36

By:

Hada, Yogeshwari;
Dhingra, Naveen;
Sharma, Rajesh

Publication type:

Article

HQSAR, CoMFA and CoMSIA Analysis of Quinazoline Derivatives as Animalarial Agents.

Published in:

International Journal of Pharmacy & Life Sciences, 2018, v. 9, n. 2, p. 13

By:

Sainy, Jitendra;
Sharma, Rajesh

Publication type:

Article

H-QSAR and CoMFA Analysis of Novel Amide Derivatives Containing Ferrocenyl Pyrazol-Moiety.

Published in:

International Journal of Pharmacy & Life Sciences, 2018, v. 9, n. 2, p. 12

By:

Jaiswal, Mayank K.;
Sharma, Mukesh C.

Publication type:

Article

Quinoxalinones Based Aldose Reductase Inhibitors: 2D and 3D-QSAR Analysis.

Published in:

Molecular Informatics, 2019, v. 38, n. 8/9, p. 1, doi. 10.1002/minf.201800149

By:

Masand, Vijay H.;
Elsayed, Nahed N.;
Thakur, Sumersingh D.;
Gawhale, Nandkishor;
Rathore, Mithilesh M.

Publication type:

Article

Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project.

Published in:

Molecular Informatics, 2015, v. 34, n. 6/7, p. 477, doi. 10.1002/minf.201400193

By:

Sanz, Ferran;
Carrió, Pau;
López, Oriol;
Capoferri, Luigi;
Kooi, Derk P.;
Vermeulen, Nico P. E.;
Geerke, Daan P.;
Montanari, Floriane;
Ecker, Gerhard F.;
Schwab, Christof H.;
Kleinöder, Thomas;
Magdziarz, Tomasz;
Pastor, Manuel

Publication type:

Article

A Combinational Strategy of Model Disturbance and Outlier Comparison to Define Applicability Domain in Quantitative Structural Activity Relationship.

Published in:

Molecular Informatics, 2014, v. 33, n. 8, p. 503, doi. 10.1002/minf.201300161

By:

Yan, Jun;
Zhu, Wei‐Wei;
Kong, Bo;
Lu, Hong‐Bing;
Yun, Yong‐Huan;
Huang, Jian‐Hua;
Liang, Yi‐Zeng

Publication type:

Article

Synthesis, antiviral activity, and 3D-QSAR study of novel chalcone derivatives containing malonate and pyridine moieties.

Published in:

Arabian Journal of Chemistry, 2019, v. 12, n. 8, p. 2685, doi. 10.1016/j.arabjc.2015.05.003

By:

Chen, Zhiwei;
Li, Pei;
Hu, Deyu;
Dong, Liangrui;
Pan, Jianke;
Luo, Liangzhi;
Zhang, Weiying;
Xue, Wei;
Jin, Linhong;
Song, Baoan

Publication type:

Article

Computer-aided molecular design of (E)-N-Aryl-2-ethene-sulfonamide analogues as microtubule targeted agents in prostate cancer.

Published in:

Arabian Journal of Chemistry, 2019, v. 12, n. 8, p. 2150, doi. 10.1016/j.arabjc.2014.11.063

By:

Shiri, F.;
Bakhshayesh, S.M.;
Ghasemi, Jahan B.

Publication type:

Article

CoMFA, CoMSIA, kNN MFA and docking studies of 1,2,4-oxadiazole derivatives as potent caspase-3 activators.

Published in:

Arabian Journal of Chemistry, 2017, v. 10, p. S3936, doi. 10.1016/j.arabjc.2014.05.034

By:

Vaidya, Ankur;
Jain, Abhishek Kumar;
Prashantha Kumar, B.R.;
Sastry, G.N.;
Kashaw, Sushil Kumar;
Agrawal, Ram Kishore

Publication type:

Article

CheS-Mapper 2.0 for visual validation of (Q)SAR models.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/s13321-014-0041-7

By:

Gütlein, Martin;
Karwath, Andreas;
Kramer, Stefan

Publication type:

Article

The integration of pharmacophore-based 3D QSAR modeling and virtual screening in safety profiling: A case study to identify antagonistic activities against adenosine receptor, A2A, using 1,897 known drugs.

Published in:

PLoS ONE, 2019, v. 14, n. 01, p. 1, doi. 10.1371/journal.pone.0204378

By:

Fan, Fan;
Toledo Warshaviak, Dora;
Hamadeh, Hisham K.;
IIDunn, Robert T.

Publication type:

Article

Studies of febuxostat analogues as xanthine oxidase inhibitors through 3D-QSAR, Topomer CoMFA and molecular modeling.

Published in:

Journal of the Iranian Chemical Society, 2019, v. 16, n. 12, p. 2659, doi. 10.1007/s13738-019-01726-y

By:

Tang, Hongjin;
Zhao, Dongsheng

Publication type:

Article

3D-QSAR modeling of maximum steady-state fluxes of some substituted benzenes and quinolone derivatives through polydimethylsiloxane membrane.

Published in:

Journal of the Iranian Chemical Society, 2018, v. 15, n. 6, p. 1293, doi. 10.1007/s13738-018-1328-9

By:

Behgozin, Seyedeh Mozhgan;
Fatemi, Mohammad Hossein

Publication type:

Article

Pharmacophore elucidation and 3D-QSAR analysis of a new class of highly potent inhibitors of acid ceramidase based on maximum common substructure and field fit alignment methods.

Published in:

Journal of the Iranian Chemical Society, 2014, v. 11, n. 5, p. 1329, doi. 10.1007/s13738-013-0402-6

By:

Pirhadi, Somayeh;
Shiri, Fereshteh;
Ghasemi, Jahan

Publication type:

Article

Studies on Substituted Thienopyridine Carbonitriles as Src Inhibitors Using a Comprehensive In Silico Method.

Published in:

Indian Journal of Pharmaceutical Sciences, 2020, v. 82, n. 2, p. 270, doi. 10.36468/pharmaceutical-sciences.647

By:

ZHANG, P.;
JIE, H.;
LIU, J.;
XIN-YUE ZHANG;
ZHANG, W.;
LIU, M.;
YAN WANG;
YI-FEI WANG;
HUANG, W.;
LIU, Z.

Publication type:

Article

3D-QSAR and Molecular Dynamics Study of Isoxazole Derivatives to Identify the Structural Requirements for Farnesoid X Receptor (FXR) Agonists.

Published in:

Molecules, 2024, v. 29, n. 6, p. 1210, doi. 10.3390/molecules29061210

By:

Yan, Dan;
Yang, Yueying;
Shen, Hanxiao;
Liu, Zhen;
Yao, Kun;
Liu, Qing

Publication type:

Article

Ligand-Based Design of Novel Quinoline Derivatives as Potential Anticancer Agents: An In-Silico Virtual Screening Approach.

Published in:

Molecules, 2024, v. 29, n. 2, p. 426, doi. 10.3390/molecules29020426

By:

Mkhayar, Khaoula;
Daoui, Ossama;
Haloui, Rachid;
Elkhattabi, Kaouakeb;
Elabbouchi, Abdelmoula;
Chtita, Samir;
Samadi, Abdelouahid;
Elkhattabi, Souad

Publication type:

Article

Design Two Novel Tetrahydroquinoline Derivatives against Anticancer Target LSD1 with 3D-QSAR Model and Molecular Simulation.

Published in:

Molecules, 2022, v. 27, n. 23, p. 8358, doi. 10.3390/molecules27238358

By:

Xu, Yongtao;
Fan, Baoyi;
Gao, Yunlong;
Chen, Yifan;
Han, Di;
Lu, Jiarui;
Liu, Taigang;
Gao, Qinghe;
Zhang, John Zenghui;
Wang, Meiting

Publication type:

Article

Structure-Activity Relationship Studies Based on 3D-QSAR CoMFA/CoMSIA for Thieno-Pyrimidine Derivatives as Triple Negative Breast Cancer Inhibitors.

Published in:

Molecules, 2022, v. 27, n. 22, p. 7974, doi. 10.3390/molecules27227974

By:

Kim, Jin-Hee;
Jeong, Jin-Hyun

Publication type:

Article

Design of Some Benzimidazoles as Target for α-Glucosidase Inhibitors.

Published in:

Journal of Drug Delivery & Therapeutics, 2020, v. 10, p. 39, doi. 10.22270/jddt.v10i2-s.4017

By:

Mishra, Shweta;
Dahima, Rashmi;
Sharma, Rajesh

Publication type:

Article

3D-QSAR (CoMFA) Studies of pyridopyrimidinediones as Dipeptidyl peptidase IV inhibitors.

Published in:

Journal of Drug Delivery & Therapeutics, 2020, v. 10, n. 1A, p. 6

By:

Sharma, M. C.

Publication type:

Article

2D- and 3D-QSAR Study of Acyl Homoserine Lactone Derivatives as Potent Inhibitors of Quorum Sensor, SdiA in Salmonella typhimurium.

Published in:

International Journal Bioautomation, 2016, v. 20, n. 4, p. 441

By:

Shanmugam, Gnanendra;
Mohamed, Syed;
Natarajan, Jeyakumar

Publication type:

Article

Is it possible to improve the quality of predictions from an “intelligent” use of multiple QSAR/QSPR/QSTR models?

Published in:

Journal of Chemometrics, 2018, v. 32, n. 4, p. 1, doi. 10.1002/cem.2992

By:

Roy, Kunal;
Ambure, Pravin;
Kar, Supratik;
Ojha, Probir Kumar

Publication type:

Article

Quionolone carboxylic acid derivatives as HIV-1 integrase inhibitors: Docking-based HQSAR and topomer CoMFA analyses.

Published in:

Journal of Chemometrics, 2017, v. 31, n. 12, p. 1, doi. 10.1002/cem.2934

By:

Tong, Jianbo;
Zhan, Pei;
Wang, Xiang Simon;
Wu, Yingji

Publication type:

Article

Genetic algorithm for CoMFA setting optimization: 3D-QSAR study on α-aminosuberic acid derivatives as anti-cancer compounds.

Published in:

Journal of Chemometrics, 2013, v. 27, n. 10, p. 323, doi. 10.1002/cem.2524

By:

Ebrahimi, S.;
Azimi, G.;
Akhlaghi, Y.;
Kompany‐Zareh, M.

Publication type:

Article

3D CoMFA, CoMSIA, topomer CoMFA and HQSAR studies on aromatic acid esters for carbonic anhydrase inhibitory activity.

Published in:

Journal of Chemometrics, 2014, v. 28, n. 1, p. 60, doi. 10.1002/cem.2574

By:

Nilewar, Shrikant S.;
Kathiravan, Muthu K.

Publication type:

Article

Docking and pharmacophore-based alignment comparative molecular field analysis three-dimensional quantitative structure-activity relationship analysis of dihydrofolate reductase inhibitors by linear and nonlinear calibration methods.

Published in:

Journal of Chemometrics, 2013, v. 27, n. 10, p. 287, doi. 10.1002/cem.2515

By:

Ghasemi, Jahan B.;
Meftahi, Nastaran;
Pirhadi, Somayeh;
Tavakoli, Hossein

Publication type:

Article

QSAR studies on benzothiophene derivatives as Plasmodium falciparum N‐myristoyltransferase inhibitors: Molecular insights into affinity and selectivity.

Published in:

Drug Development Research, 2022, v. 83, n. 2, p. 264, doi. 10.1002/ddr.21646

By:

Garcia, Mariana L.;
de Oliveira, Andrew A.;
Bueno, Renata V.;
Nogueira, Victor H. R.;
de Souza, Guilherme E.;
Guido, Rafael V. C.

Publication type:

Article

(–)-cleistenolide and its Analogs as New Potential Antitumor Compounds Against PC-3 Cells.

Published in:

Pharmaceutical Chemistry Journal, 2022, v. 56, n. 5, p. 619, doi. 10.1007/s11094-022-02686-z

By:

Vukic, Vladimir R.;
Vukic, Dajana V.;
Benedekovic, Goran;
Kojic, Vesna;
Popsavin, Velimir

Publication type:

Article

保健食品中添加地平类降压药急性毒性的 3D-QSAR模型建立.

Published in:

Food Research & Development, 2023, v. 44, n. 11, p. 7, doi. 10.12161/j.issn.1005-6521.2023.11.002

By:

黄卓权;
刘焕;
朱思俞;
韩文娜;
李中意;
柳春红

Publication type:

Article

Structural Insights on Hyp-Gly-Containing Peptides as Antiplatelet Compounds through Topomer CoMFA and CoMSIA Analysis.

Published in:

Foods, 2023, v. 12, n. 4, p. 777, doi. 10.3390/foods12040777

By:

Yang, Yijie;
Tian, Qi;
Li, Shiming;
Li, Bo

Publication type:

Article

QSAR - Application in Drug Design.

Published in:

International Journal of Pharmaceutical Research & Allied Sciences, 2013, v. 2, n. 1, p. 1

By:

Malik, Jitender K;
Soni, Himesh;
Singhai, A. K.

Publication type:

Article