Works matching DE "COMPARATIVE molecular field analysis"

Results: 150

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

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

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

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

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

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

3D-QSAR and molecular docking studies of aminothiazole derivatives as Lim kinase 1 inhibitors.

Published in:

Journal of the Serbian Chemical Society, 2022, v. 87, n. 12, p. 1381, doi. 10.2298/JSC220510076H

By:

JING-XUAN HOU;
QING-SHAN GU;
MEI-QI SHI;
HUI GAO;
LU ZHENG;
QING-KUN WU

Publication type:

Article

QSAR studies of angiotensin converting enzyme inhibitors using CoMFA, CoMSIA and molecular docking.

Published in:

Journal of the Serbian Chemical Society, 2021, v. 86, n. 5, p. 469, doi. 10.2298/JSC200615072T

By:

JIAN-BO TONG;
TIAN-HAO WANG;
YI FENG;
GUO-YAN JIANG

Publication type:

Article

Molecular modeling studies of HIV-1 non-nucleoside reverse transcriptase inhibitors using 3D-QSAR, virtual screening and docking simulations.

Published in:

Journal of the Serbian Chemical Society, 2019, v. 84, n. 3, p. 303, doi. 10.2298/JSC180904098T

By:

JIAN-BO TONG;
SHANG-SHANG QIN;
SHAN LEI;
YANG WANG

Publication type:

Article

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

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

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, 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

Structural Insights from Molecular Modeling of Isoindolin-1-One Derivatives as PI3Kγ Inhibitors against Gastric Carcinoma.

Published in:

Biomedicines, 2022, v. 10, n. 4, p. 813, doi. 10.3390/biomedicines10040813

By:

Ghosh, Suparna;
Cho, Seung Joo

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

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

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

NEW IN ASIAN JOURNAL OF ECOTOXICOLOGY.

Published in:: Environmental Toxicology & Chemistry, 2023, v. 42, n. 5, p. 978, doi. 10.1002/etc.5546
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

Computational Modeling of Novel Phosphoinositol‐3‐kinase γ Inhibitors Using Molecular Docking, Molecular Dynamics, and 3D‐QSAR.

Published in:

Bulletin of the Korean Chemical Society, 2021, v. 42, n. 8, p. 1093, doi. 10.1002/bkcs.12305

By:

Ghosh, Suparna;
Keretsu, Seketoulie;
Cho, Seung Joo

Publication type:

Article

Computational Study of Pyrimidin‐2‐Aminopyrazol‐Hydroxamate‐based JAK2 Inhibitors for the Treatment of Myeloproliferative Neoplasms.

Published in:

Bulletin of the Korean Chemical Society, 2020, v. 41, n. 5, p. 542, doi. 10.1002/bkcs.12008

By:

Keretsu, Seketoulie;
Bhujbal, Swapnil Pandurang;
Cho, Seung Joo

Publication type:

Article

CoMSIA 3D-QSAR Analysis of 3,4-Dihydroquinazoline Derivatives Against Human Colon Cancer HT-29 Cells.

Published in:

Bulletin of the Korean Chemical Society, 2014, v. 35, n. 11, p. 3181, doi. 10.5012/bkcs.2014.35.11.3181

By:

Gi Hyun Kwon;
Sehyeon Cho;
Jinsung Lee;
Joo Mi Sohn;
Joon Seok Byun;
Kyung-Tae Lee;
Jae Yeol Lee

Publication type:

Article

www.3d-qsar.com: a web portal that brings 3-D QSAR to all electronic devices—the Py-CoMFA web application as tool to build models from pre-aligned datasets.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 9, p. 855, doi. 10.1007/s10822-019-00231-x

By:

Ragno, Rino

Publication type:

Article

A probabilistic method to report predictions from a human liver microsomes stability QSAR model: a practical tool for drug discovery.

Published in:

Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 4, p. 327, doi. 10.1007/s10822-015-9838-3

By:

Aliagas, Ignacio;
Gobbi, Alberto;
Heffron, Timothy;
Lee, Man-Ling;
Ortwine, Daniel;
Zak, Mark;
Khojasteh, S.

Publication type:

Article

Pyridones as NNRTIs against HIV-1 mutants: 3D-QSAR and protein informatics.

Published in:

Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 7, p. 637, doi. 10.1007/s10822-013-9667-1

By:

Debnath, Utsab;
Verma, Saroj;
Jain, Surabhi;
Katti, Setu;
Prabhakar, Yenamandra

Publication type:

Article

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

3D QSAR Studies on Benzyl Phenyl Ether Diamidine Derivatives with Antiprotozoal Activities.

Published in:

Journal of Structural Chemistry, 2018, v. 59, n. 7, p. 1564, doi. 10.1134/S0022476618070077

By:

Tong, J.;
Wu, Y.;
Bai, M.

Publication type:

Article