Works matching DE "COMPARATIVE molecular field analysis"

Results: 150

Comparative Molecular Analysis of Gram-Negative Bacteria in Primary Teeth with Irreversible Pulpitis or Periapical Pathology.

Published in:

Pediatric Dentistry, 2018, v. 40, n. 4, p. 259

By:

Nelson-Filho, Paulo;
Belúcio Ruviére, Denise;
de Queiroz, Alexandra Mussolino;
de Paula-Silva, Francisco Wanderley Garcia;
da Silva, Raquel Assed Bezerra;
Pacífico Lucisano, Marília;
da Silva, Léa Assed Bezerra

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

Generalized fragmental approach in QSAR/QSPR studies.

Published in:

Doklady Chemistry, 2015, v. 463, n. 1, p. 185, doi. 10.1134/S0012500815070071

By:

Sosnin, S.;
Radchenko, E.;
Palyulin, V.;
Zefirov, N.

Publication type:

Article

Identification of Structural Features for the Inhibition of OAT3-Mediated Uptake of Enalaprilat by Selected Drugs and Flavonoids.

Published in:

Frontiers in Pharmacology, 2020, v. 11, p. 1, doi. 10.3389/fphar.2020.00802

By:

Ni, Yao;
Duan, Zelin;
Zhou, Dandan;
Liu, Shuai;
Wan, Huida;
Gui, Chunshan;
Zhang, Hongjian

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

Allelopathic effects of phenolic acids on germination of watermelon (Citrullus lanatus Thunb): Dose-effect relationship and quantitative structure-activity relationship.

Published in:

Allelopathy Journal, 2020, v. 51, n. 2, p. 165, doi. 10.26651/allelo.j/2020-51-2-1298

By:

Min Li;
Lu Ma;
Yuan Song;
Xingfu Yan;
Qian Lei;
Xiu Zhang

Publication type:

Article

2D-QSAR and CoMFA Models for Antitubercular Activity of Scalarane-Type Sesterterpenes.

Published in:

Scientia Pharmaceutica, 2022, v. 90, n. 3, p. 47, doi. 10.3390/scipharm90030047

By:

Thengyai, Suriyan;
Guo, Yuewei;
Suwanborirux, Khanit;
Berner, Heinz;
Spreitzer, Helmut;
Wolschann, Peter;
Hannongbua, Supa;
Plubrukarn, Anuchit

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

AI-based 3D-QSAR model of FDA-approved repurposed drugs for inhibiting sclerostin.

Published in:

Technology & Health Care, 2024, v. 32, n. 5, p. 3007, doi. 10.3233/THC-231358

By:

Yadalam, Pradeep Kumar;
Anegundi, Raghavendra Vamsi;
Ramadoss, Ramya;
Shrivastava, Deepti;
Almufarrij, Raha Ahmed Shamikh;
Srivastava, Kumar Chandan

Publication type:

Article

Computational basis of TEAD‐3 protein noncovalent inhibition: 3D‐QSAR modeling and molecular dynamics simulation.

Published in:

Bulletin of the Korean Chemical Society, 2024, v. 45, n. 6, p. 535, doi. 10.1002/bkcs.12843

By:

Kaviani, Bita;
Dehkordi, Marzieh Ghani;
Haghshenas, Hamed

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

Design of 2-Nitroimidazooxazine Derivatives as Deazaflavin-Dependent Nitroreductase (Ddn) Activators as Anti-Mycobacterial Agents Based on 3D QSAR, HQSAR, and Docking Study with In Silico Prediction of Activity and Toxicity.

Published in:

Interdisciplinary Sciences: Computational Life Sciences, 2019, v. 11, n. 2, p. 191, doi. 10.1007/s12539-017-0256-1

By:

Gupta, Nirzari;
Vyas, Vivek K.;
Patel, Bhumika D.;
Ghate, Manjunath

Publication type:

Article

Template CoMFA Generates Single 3D-QSAR Models that, for Twelve of Twelve Biological Targets, Predict All ChEMBL-Tabulated Affinities.

Published in:

PLoS ONE, 2015, v. 10, n. 6, p. 1, doi. 10.1371/journal.pone.0129307

By:

Cramer, Richard D.

Publication type:

Article

Integrated molecular modeling techniques to reveal selective mechanisms of inhibitors to PI3Kδ with marketed Idelalisib.

Published in:

Chemical Biology & Drug Design, 2021, v. 97, n. 6, p. 1158, doi. 10.1111/cbdd.13838

By:

Zhu, Jingyu;
Jia, Lei;
Jiang, Yingmin;
Yu, Qianqian;
Xu, Lei;
Cai, Yanfei;
Chen, Yun;
Li, Huazhong;
Gang, Huang;
Liang, Wenqing;
Jin, Jian

Publication type:

Article

Synthesis, extracorporeal nephrotoxicity, and 3D‐QSAR of andrographolide derivatives.

Published in:

Chemical Biology & Drug Design, 2021, v. 97, n. 3, p. 592, doi. 10.1111/cbdd.13796

By:

Gu, Lili;
Lu, Jiaqi;
Li, Qin;
Huang, Wenhai;
Wu, Ningzi;
Yu, Qingqing;
Lu, Hong;
Zhang, Xinyue

Publication type:

Article

Discovery of 2‐(3,4‐dialkoxyphenyl)‐2‐(substituted pyridazin‐3‐yl)acetonitriles as phosphodiesterase 4 inhibitors with anti‐neuroinflammation potential based on three‐dimensional quantitative structure–activity relationship study

Published in:

Chemical Biology & Drug Design, 2019, v. 93, n. 4, p. 484, doi. 10.1111/cbdd.13438

By:

Huang, Chang;
Zhong, Qiu‐Ping;
Tang, Lv;
Wang, Hai‐Tao;
Xu, Jiang‐Ping;
Zhou, Zhong‐Zhen

Publication type:

Article

Comparative molecular field analysis (CoMFA), topomer CoMFA, and hologram QSAR studies on a series of novel HIV-1 protease inhibitors.

Published in:

Chemical Biology & Drug Design, 2017, v. 89, n. 6, p. 918, doi. 10.1111/cbdd.12917

By:

Heidari, Afsane;
Fatemi, Mohammad H.

Publication type:

Article

Antibacterial Activity of Imidazolium-Based Ionic Liquids Investigated by QSAR Modeling and Experimental Studies.

Published in:

Chemical Biology & Drug Design, 2016, v. 88, n. 3, p. 422, doi. 10.1111/cbdd.12770

By:

Hodyna, Diana;
Kovalishyn, Vasyl;
Rogalsky, Sergiy;
Blagodatnyi, Volodymyr;
Petko, Kirill;
Metelytsia, Larisa

Publication type:

Article

Computational Study and Modified Design of Selective Dopamine D<sub>3</sub> Receptor Agonists.

Published in:

Chemical Biology & Drug Design, 2016, v. 88, n. 1, p. 142, doi. 10.1111/cbdd.12743

By:

Duan, Xinli;
Zhang, Xin;
Xu, Binglin;
Wang, Fang;
Lei, Ming

Publication type:

Article

Ligand Efficiency Outperforms pIC<sub>50</sub> on Both 2D MLR and 3D CoMFA Models: A Case Study on AR Antagonists.

Published in:

2015

By:

Li, Jiazhong;
Bai, Fang;
Liu, Huanxiang;
Gramatica, Paola

Publication type:

Case Study

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

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

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

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

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

Synthesis, evaluation, and computational chemistry of novel selenenyl sulfides as 3C protease inhibitors with strong cell-based antiviral activity.

Published in:

Arabian Journal of Chemistry, 2024, v. 17, n. 4, p. N.PAG, doi. 10.1016/j.arabjc.2024.105713

By:

Tang, Jin-Yin;
Dai, Shengwang;
Wang, Xiaofang;
Zhang, Mengting;
Shi, Jin-Rui;
Hong, Yong-Xuan;
Sun, Zhi-Juan;
Dai, Huan-Qin;
Wang, Jian-Guo

Publication type:

Article

Design of novel anti-cancer agents targeting COX-2 inhibitors based on computational studies.

Published in:

Arabian Journal of Chemistry, 2023, v. 16, n. 10, p. N.PAG, doi. 10.1016/j.arabjc.2023.105193

By:

Er-rajy, Mohammed;
El fadili, Mohamed;
Mujwar, Somdutt;
Imtara, Hamada;
Al kamaly, Omkulthom;
Zuhair Alshawwa, Samar;
Nasr, Fahd A.;
Zarougui, Sara;
Elhallaoui, Menana

Publication type:

Article

The novel 4-hydroxyphenylpyruvate dioxygenase inhibitors in vivo and in silico approach: 3D-QSAR analysis, molecular docking, bioassay and molecular dynamics.

Published in:

Arabian Journal of Chemistry, 2022, v. 15, n. 7, p. N.PAG, doi. 10.1016/j.arabjc.2022.103919

By:

Shi, Juan;
Zhao, Li-Xia;
Wang, Jia-Yu;
Ye, Tong;
Wang, Meng;
Gao, Shuang;
Ye, Fei;
Fu, Ying

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

Structural optimization of pyrrolopyrimidine BTK inhibitors based on molecular simulation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05744-9

By:

Wu, Jinping;
Li, Peng;
Chen, Xiaodie;
Liu, Rong;
Mu, Yucheng;
Shen, Yan;
Cheng, Xilan;
Shu, Mao;
Bai, Yixiao

Publication type:

Article

3D-QSAR, molecular docking, and molecular dynamics analysis of dihydrodiazaindolone derivatives as PARP-1 inhibitors.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05525-4

By:

Zhao, Jing;
Yu, Na;
Zhao, Xuemin;
Quan, Wenxuan;
Shu, Mao

Publication type:

Article

Topomer-CoMFA proposed as a tool to construct dual EGFR/HER-2 models.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04852-8

By:

de Paula, Heberth;
Angelo, Rafaela Molina;
Honorio, Kathia Maria

Publication type:

Article

Insight into the interaction mechanism of human SGLT2 with its inhibitors: 3D-QSAR studies, homology modeling, and molecular docking and molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3582-2

By:

Dong, Lili;
Feng, Ruirui;
Bi, Jiawei;
Shen, Shengqiang;
Lu, Huizhe;
Zhang, Jianjun

Publication type:

Article

Comparative molecular field analysis and molecular dynamics studies of α/β hydrolase domain containing 6 (ABHD6) inhibitors.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2789-8

By:

Kaczor, Agnieszka;
Targowska-Duda, Katarzyna;
Patel, Jayendra;
Laitinen, Tuomo;
Parkkari, Teija;
Adams, Yahaya;
Nevalainen, Tapio;
Poso, Antti

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

Dose-effect and structure-activity relationships of haloquinoline toxicity towards Vibrio fischeri.

Published in:

Environmental Science & Pollution Research, 2022, v. 29, n. 7, p. 10858, doi. 10.1007/s11356-021-16388-8

By:

Li, Min;
Wang, Yayao;
Ma, Lu;
Yan, Xingfu;
Lei, Qian

Publication type:

Article

Mechanistic insights into the selectivity of bicyclophosphorothionate antagonists for housefly versus rat GABA receptors.

Published in:

Pest Management Science, 2024, v. 80, n. 3, p. 1382, doi. 10.1002/ps.7869

By:

Zheng, Xiaojiao;
Liu, Genyan;
Ozoe, Yoshihisa;
Ju, Xiu‐Lian

Publication type:

Article

Fragments recombination, design, synthesis, safener activity and CoMFA model of novel substituted dichloroacetylphenyl sulfonamide derivatives.

Published in:

Pest Management Science, 2021, v. 77, n. 4, p. 1724, doi. 10.1002/ps.6193

By:

Zi-Wei Wang;
Li-Xia Zhao;
Peng Ma;
Tong Ye;
Ying Fu;
Fei Ye

Publication type:

Article

Molecular Docking and 3D-QSAR Studies on a Series of Benzenesulfonamide Derivatives as a Hepatitis B Virus Capsid Assembly Inhibitor.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 6, p. 3622, doi. 10.1080/10406638.2020.1871038

By:

Ma, Chao;
Liu, Wen-guang;
Liu, Wen-ding;
Xi, Chang-cheng;
Xiong, Fei;
Zhang, Shu-ping

Publication type:

Article

3D-QSAR and Molecular Docking Study on Maleimide-Based Glycogen Synthase Kinase 3 (GSK-3) Inhibitors as Stimulators of Steroidogenesis.

Published in:

Polycyclic Aromatic Compounds, 2020, v. 40, n. 3, p. 743, doi. 10.1080/10406638.2018.1481112

By:

Shiri, Fereshteh;
Shahraki, Alireza;
Nejati-Yazdinejad, Massoud

Publication type:

Article

Exhaustive CoMFA and CoMSIA analyses around different chemical entities: a ligand-based study exploring the affinity and selectivity profiles of 5-HT 1A ligands.

Published in:

Journal of Enzyme Inhibition & Medicinal Chemistry, 2017, v. 32, n. 1, p. 214, doi. 10.1080/14756366.2016.1247057

By:

Guariento, Sara;
Franchini, Silvia;
Tonelli, Michele;
Fossa, Paola;
Sorbi, Claudia;
Cichero, Elena;
Brasili, Livio

Publication type:

Article

3D QSAR studies, pharmacophore modeling, and virtual screening of diarylpyrazole–benzenesulfonamide derivatives as a template to obtain new inhibitors, using human carbonic anhydrase II as a model protein.

Published in:

Journal of Enzyme Inhibition & Medicinal Chemistry, 2017, v. 32, n. 1, p. 688, doi. 10.1080/14756366.2016.1241781

By:

Entezari Heravi, Yeganeh;
Sereshti, Hassan;
Saboury, Ali Akbar;
Ghasemi, Jahan;
Amirmostofian, Marzieh;
Supuran, Claudiu T.

Publication type:

Article

Quantitative insights towards the design of potent deazaxanthine antagonists of adenosine 2B receptors.

Published in:

Journal of Enzyme Inhibition & Medicinal Chemistry, 2014, v. 29, n. 4, p. 590, doi. 10.3109/14756366.2013.830113

By:

Paz, Odailson Santos;
Brito, Camila Carane Bitencourt;
Castilho, Marcelo Santos

Publication type:

Article

A systematic quantitative approach to rational drug design and discovery of novel human carbonic anhydrase IX inhibitors.

Published in:

Journal of Enzyme Inhibition & Medicinal Chemistry, 2014, v. 29, n. 4, p. 571, doi. 10.3109/14756366.2013.827677

By:

Sethi, Kalyan K.;
Verma, Saurabh M.

Publication type:

Article

3D-QSAR CoMFA studies on sulfonamide inhibitors of the Rv3588c β-carbonic anhydrase from Mycobacterium tuberculosis and design of not yet synthesized new molecules.

Published in:

Journal of Enzyme Inhibition & Medicinal Chemistry, 2014, v. 29, n. 3, p. 449, doi. 10.3109/14756366.2013.800059

By:

Singh, Shalini;
Supuran, Claudiu T.

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

4‐Methyl morpholinium bis‐(thio)barbiturates: Synthesis, structure, anticancer evaluation, and CoMFA study.

Published in:

Journal of the Chinese Chemical Society, 2020, v. 67, n. 9, p. 1679, doi. 10.1002/jccs.202000057

By:

Noroozi Pesyan, Nader;
Rashidnejad, Hamid;
Esmaeili, Mohammad Ali;
Safari, Elnaz;
Tunç, Tuncay;
Alilou, Mostafa;
Safavi‐Sohi, Reihaneh;
Şahin, Ertan

Publication type:

Article

Core Outcome Set for IgE‐mediated food allergy clinical trials and observational studies of interventions: International Delphi consensus study 'COMFA'.

Published in:

Allergy, 2024, v. 79, n. 4, p. 977, doi. 10.1111/all.16023

By:

Demidova, Anastasia;
Drewitz, Karl Philipp;
Kimkool, Parisut;
Banjanin, Nikolina;
Barzylovich, Vladyslava;
Botjes, Erna;
Capper, India;
Castor, Mary Anne R.;
Comberiati, Pasquale;
Cook, Emma E.;
Costa, Joana;
Chu, Derek K.;
Epstein, Michelle M.;
Galvin, Audrey Dunn;
Giovannini, Mattia;
Girard, Frédéric;
Golding, Michael A.;
Greenhawt, Matthew;
Ierodiakonou, Despo;
Jones, Christina J.

Publication type:

Article