Works matching DE "STRUCTURE-activity relationships"

Results: 5000

Synthesis, Crystal Structure, Intermolecular Interactions, HOMO-LUMO, MEP, NLO Properties, and DFT/TD-DFT Investigation of (Z)-5-(4-Nitrobenzylidene)-3-N(3-Chlorophenyl)-2-Thioxothiazolidin-4-One.

Published in:

Polycyclic Aromatic Compounds, 2025, v. 45, n. 5, p. 810, doi. 10.1080/10406638.2024.2417717

By:

Belhachemi, Soumia;
Argoub, Kadda;
Rahmani, Rachida;
Boulakoud, Manel;
Djafri, Ahmed;
Kheddam, Narimane;
Tabti, Charef;
Toubal, Khaled;
Chouaih, Abdelkader

Publication type:

Article

Anti-Cervical Cancer Potential of (E)-3-(Substitutedbenzylidene)-1,8-naphthyridine Derivatives: A Combined Molecular Modelling and Pharmacokinetic Study.

Published in:

Russian Journal of General Chemistry, 2025, v. 95, n. 6, p. 1359, doi. 10.1134/S1070363225600523

By:

Trivedi, P.;
Shukla, S.;
Sharma, P.;
Bishnoi, A.;
Parveen, S.;
Banerjee, M.

Publication type:

Article

Recent developments in the utilization of pyridones as privileged scaffolds in drug discovery.

Published in:

Expert Opinion on Drug Discovery, 2025, v. 20, n. 7, p. 873, doi. 10.1080/17460441.2025.2507377

By:

Li, Zheyu;
Ma, Wenbo;
Gu, Linghui;
Xie, Jiayuan;
Yang, Kui;
Lin, Shibo

Publication type:

Article

Design and Synthesis of E7820/Tasisulam Hybrids as Potential DCAF15 Binders.

Published in:

Reactions (2624-781X), 2025, v. 6, n. 2, p. 34, doi. 10.3390/reactions6020034

By:

Hocine, Sofiane;
Cosson, Victor;
Calandrino, Remi;
Baló, Timea;
Bordelo, Jayson Alves;
Triboulet, Sébastien;
Caruana, Laure;
Klipfel, Laurence;
Calis, Sandrine;
Herner, András;
Hanessian, Stephen

Publication type:

Article

RESEARCH OF PHYSICOCHEMICAL, PHARMACOKINETIC AND DRUGLIKENESS PARAMETERS OF A SERIES OF 5-ARYLIDENE DERIVATIVES OF 3-(BENZO[d]THIAZOL-2-YLAMINO)-2-THIOXOTHIAZOLIDIN-4-ONE).

Published in:

Issues of Chemistry & Chemical Technology / Voprosy Khimii & Khimicheskoi Tekhnologii, 2025, n. 3, p. 4, doi. 10.32434/0321-4095-2025-160-3-4-12

By:

Mosula, L. M.;
Chudinovych, K. S.

Publication type:

Article

Pharmacological potential of natural chalcones: a recent studies and future perspective.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1570385

By:

Adhikari, Suman;
Nath, Priyatosh;
Deb, Vishal Kumar;
Das, Niranjan;
Banerjee, Antara;
Pathak, Surajit;
Duttaroy, Asim K.

Publication type:

Article

DPPPRED-IV: An Ensembled QSAR-Based Web Server for the Prediction of Dipeptidyl Peptidase 4 Inhibitors.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 12, p. 5579, doi. 10.3390/ijms26125579

By:

Carpio, Laureano E.;
Olivares, Marta;
Ortega-Vallbona, Rita;
Serrano-Candelas, Eva;
Sanz, Yolanda;
Gozalbes, Rafael

Publication type:

Article

Integrative Computational Approaches for Understanding Drug Resistance in HIV-1 Protease Subtype C.

Published in:

Viruses (1999-4915), 2025, v. 17, n. 6, p. 850, doi. 10.3390/v17060850

By:

Venkatachalam, Sankaran;
Muralidharan, Nisha;
Pandian, Ramesh;
Sayed, Yasien;
Gromiha, M. Michael

Publication type:

Article

Atomic Precise Gold Nanoclusters: Toward the Customize Synthesis, Precision Medicine.

Published in:

Particle & Particle Systems Characterization, 2023, v. 40, n. 9, p. 1, doi. 10.1002/ppsc.202300084

By:

Liu, Haile;
Wang, Lihui;
Xue, Zhonghua;
Zhang, Xiao‐Dong

Publication type:

Article

Optimization of extraction for Anemarrhena asphodeloides Bge. using silica gel‐based vortex‐homogenized matrix solid‐phase dispersion and rapid identification of antioxidant substances.

Published in:

Journal of Separation Science, 2020, v. 43, n. 11, p. 2180, doi. 10.1002/jssc.202000101

By:

Ma, Tiancheng;
Sun, Jia;
Li, Xiangkun;
Ma, Yukun;
Liu, Lei;
Guo, Lina;
Liu, Qi;
Sun, Yu

Publication type:

Article

The QSAR similarity principle in the deep learning era: Confirmation or revision?

Published in:

Foundations of Chemistry, 2020, v. 22, n. 3, p. 383, doi. 10.1007/s10698-020-09380-6

By:

Gini, Giuseppina

Publication type:

Article

Structure, shape, topology: entangled concepts in molecular chemistry.

Published in:

Foundations of Chemistry, 2020, v. 22, n. 2, p. 279, doi. 10.1007/s10698-019-09333-8

By:

Ghibaudi, Elena;
Cerruti, Luigi;
Villani, Giovanni

Publication type:

Article

Structure–activity relationship of thermal interaction between arylmalonamide[70]fullerocyclopropane stabilizer and nitrocellulose.

Published in:

Cellulose, 2022, v. 29, n. 12, p. 6579, doi. 10.1007/s10570-022-04669-5

By:

Zhao, Yang;
Jin, Bo;
Zheng, Tian;
Peng, Rufang

Publication type:

Article

Understanding the effect of an anionic side-chain on the nuclear spin dynamics of a polysaccharide.

Published in:

Cellulose, 2022, v. 29, n. 3, p. 1381, doi. 10.1007/s10570-021-04394-5

By:

Dey, Krishna Kishor;
Ghosh, Manasi

Publication type:

Article

In silico structure prediction of full-length cotton cellulose synthase protein (GhCESA1) and its hierarchical complexes.

Published in:

Cellulose, 2020, v. 27, n. 10, p. 5597, doi. 10.1007/s10570-020-03194-7

By:

Singh, Abhishek;
Kwansa, Albert L.;
Kim, Ho Shin;
Williams, Justin T.;
Yang, Hui;
Li, Nan K.;
Kubicki, James D.;
Roberts, Alison W.;
Haigler, Candace H.;
Yingling, Yaroslava G.

Publication type:

Article

Atomic-Resolution Imaging of Heterogeneous Catalysts at Work.

Published in:

2019

By:

Helveg, S.;
Elkjcer, C. F.;
Jespersen, S. P.;
Vendelbo, S.;
Hendriksen, B.;
Mele, L.;
Dona, P.;
Creemer, J. F.;
Kooyman, P.;
Chorkendorff, I.;
Damsgaard, C.;
Jinschek, J. R.

Publication type:

Abstract

3D QSAR studies on amphiphilic indoles for antimycobacterial activity.

Published in:

Journal of Biochemical & Molecular Toxicology, 2021, v. 35, n. 3, p. 1, doi. 10.1002/jbt.22675

By:

Bahuguna, Aparna;
Bharatam, Prasad V.;
Rawat, Diwan S.

Publication type:

Article

Iron(III) and nickel(II) complexes of tetradentate thiosemicarbazones: Synthesis, structure, cytotoxicity, and lipophilicity.

Published in:

Journal of Biochemical & Molecular Toxicology, 2019, v. 33, n. 10, p. N.PAG, doi. 10.1002/jbt.22383

By:

Süleymanoğlu, Mediha;
Kaya, Büşra;
Erdem‐Kuruca, Serap;
Ülküseven, Bahri

Publication type:

Article

Comparison of two kinds of Agrocybe cylindracea polysaccharides: Structural characteristic and antitumor activity.

Published in:

Food & Bioproducts Processing: Transactions of the Institution of Chemical Engineers Part C, 2023, v. 140, p. 160, doi. 10.1016/j.fbp.2023.06.001

By:

Chao Liu;
Ke-yao Dai;
Zhen-tong Li;
An-jun Liu

Publication type:

Article

Revealing the Indispensable Role of the RFamide Functionality using a Novel Acid Labile Benzofuranone based Amine (ALBA) Linker.

Published in:

Helvetica Chimica Acta, 2024, v. 107, n. 4, p. 1, doi. 10.1002/hlca.202300204

By:

Mudd, Gemma;
Hendrikse, Megan;
Shave, Steven;
Houston, Douglas R;
Millar, Robert P;
Auer, Manfred

Publication type:

Article

Structural Determinants of the Binding and Activation of Estrogen Receptor α by Phenolic Thieno[2,3‐d]pyrimidines.

Published in:

Helvetica Chimica Acta, 2023, v. 106, n. 9, p. 1, doi. 10.1002/hlca.202300097

By:

Reddy Sammeta, Vamshikrishna;
Anderson, Brian M.;
Norris, John D.;
Torrice, Chad D.;
Joiner, Carstyn;
Liu, Shubin;
Li, Haoxi;
Popov, Konstantin I.;
Fanning, Sean W.;
McDonnell, Donald P.;
Willson, Timothy M.

Publication type:

Article

Discovery and SAR Studies of Potent Modulators of BMI‐1 Expression.

Published in:

Helvetica Chimica Acta, 2023, v. 106, n. 9, p. 1, doi. 10.1002/hlca.202300076

By:

Baiazitov, Ramil Y.;
Sydorenko, Nadiya;
Du, Wu;
Ren, Hongyu;
Cao, Liang;
Davis, Thomas;
Cintron‐Lue, Katherine;
Kim, Min‐Jung;
Zhuo, Jin;
Mody, Shreshtha;
Weetall, Marla;
Sheedy, Josephine;
Risher, Nicole;
Almstead, Neil;
Moon, Young‐Choon

Publication type:

Article

Tuning the Phase Structure of ZnTiO<sub>3</sub> Support to Promote the Catalytic Activity of Pd/ZnTiO<sub>3</sub> Catalyst for the CO Oxidative Coupling to Dimethyl Oxalate.

Published in:

Helvetica Chimica Acta, 2022, v. 105, n. 6, p. 1, doi. 10.1002/hlca.202200017

By:

Liu, Geng‐Wei;
Pan, Peng‐Bin;
Zhang, Xin;
Huang, Yuan‐Yuan;
Liu, Peng;
Qin, Ye‐Yan;
Yao, Yuan‐Gen

Publication type:

Article

Synthesis, Profiling, and Bioactive Conformation of trans‐Cyclopropyl Epothilones.

Published in:

Helvetica Chimica Acta, 2019, v. 102, n. 5, p. N.PAG, doi. 10.1002/hlca.201900078

By:

Kuzniewski, Christian N.;
Glauser, Simon;
Gaugaz, Fabienne Z.;
Schiess, Raphael;
Rodríguez‐Salarichs, Javier;
Vetterli, Stefan;
Horlacher, Oliver P.;
Gertsch, Jürg;
Redondo‐Horcajo, Mariano;
Canales, Angeles;
Jiménez‐Barbero, Jesús;
Díaz, José Fernando;
Altmann, Karl‐Heinz

Publication type:

Article

A Structure-Activity Study of Nickel NNN Pincer Complexes for Alkyl-Alkyl Kumada and Suzuki-Miyaura Coupling Reactions.

Published in:

Helvetica Chimica Acta, 2016, v. 99, n. 11, p. 830, doi. 10.1002/hlca.201600165

By:

Di Franco, Thomas;
Stojanovic, Marko;
Keller, Sébastien Carlos;
Scopelliti, Rosario;
Hu, Xile

Publication type:

Article

Contents: HCA 11/2016.

Published in:: Helvetica Chimica Acta, 2016, v. 99, n. 11, p. n/a, doi. 10.1002/hlca.201670112
Publication type:: Article

Exploration of Quantitative StructureReactivity Relationships for the Estimation of Mayr Nucleophilicity.

Published in:

Helvetica Chimica Acta, 2015, v. 98, n. 6, p. 863, doi. 10.1002/hlca.201400366

By:

Pereira, Florbela;
Latino, Diogo A. R. S.

Publication type:

Article

Potent nematicidal activity of phenolic derivatives on Meloidogyne incognita.

Published in:

Journal of Helminthology, 2018, v. 92, n. 6, p. 668, doi. 10.1017/S0022149X17000918

By:

Aissani, N.;
Balti, R.;
Sebai, H.

Publication type:

Article

Deciphering the structural attributes of protein–heparan sulfate interactions using chemo-enzymatic approaches and NMR spectroscopy.

Published in:

Glycobiology, 2021, v. 31, n. 7, p. 851, doi. 10.1093/glycob/cwab012

By:

Préchoux, Aurélie;
Simorre, Jean-Pierre;
Lortat-Jacob, Hugues;
Laguri, Cédric

Publication type:

Article

Fucoidanases.

Published in:

Glycobiology, 2016, v. 26, n. 1, p. 3, doi. 10.1093/glycob/cwv072

By:

Kusaykin, Mikhail I.;
Silchenko, Artem S.;
Zakharenko, Alexander M.;
Zvyagintseva, Tatyana N.

Publication type:

Article

Impact of sulfation pattern on the conformation and dynamics of sulfated fucan oligosaccharides as revealed by NMR and MD.

Published in:

Glycobiology, 2015, v. 25, n. 5, p. 535, doi. 10.1093/glycob/cwu184

By:

Queiroz, Ismael N. L.;
Xiaocong Wang;
Glushka, John N.;
Santos, Gustavo R. C.;
Valente, Ana P.;
Prestegard, James H.;
Woods, Robert J.;
Mourão, Paulo A. S.;
Pomin, Vitor H.

Publication type:

Article

Bioactivity screening of partially desulfated low-molecular-weight heparins: A structure/activity relationship study.

Published in:

Glycobiology, 2011, v. 21, n. 9, p. 1194, doi. 10.1093/glycob/cwr053

By:

Roy, Sucharita;
Lai, Hsuanchi;
Zouaoui, Radouane;
Duffner, Jay;
Zhou, He;
P Jayaraman, Lakshmi;
Zhao, Ganlin;
Ganguly, Tanmoy;
Kishimoto, Takashi K;
Venkataraman, Ganesh

Publication type:

Article

Contents Page.

Published in:: 2011
Publication type:: Table of Contents

Current trends in the structure–activity relationships of sialyltransferases.

Published in:

Glycobiology, 2011, v. 21, n. 6, p. 716, doi. 10.1093/glycob/cwq189

By:

Audry, Magali;
Jeanneau, Charlotte;
Imberty, Anne;
Harduin-Lepers, Anne;
Delannoy, Philippe;
Breton, Christelle

Publication type:

Article

Focus on antivirally active sulfated polysaccharides: From structure-activity analysis to clinical evaluation.

Published in:

Glycobiology, 2009, v. 19, n. 1, p. 2, doi. 10.1093/glycob/cwn092

By:

Tuhin Ghosh;
Kausik Chattopadhyay;
Manfred Marschall;
Paramita Karmakar;
Pinaki Mandal;
Bimalendu Ray

Publication type:

Article

复合推进剂细观力学行为试验及数值仿真研究进展.

Published in:

Journal of Ordnance Equipment Engineering, 2024, v. 45, n. 9, p. 82, doi. 10.11809/bqzbgcxb2024.09.011

By:

陈京生;
薛永利;
李金飞;
李清;
李高春;
费卓鑫;
吴成丰;
庞维强

Publication type:

Article

In Silico Design of Novel Piperazine-Based mTORC1 Inhibitors Through DFT, QSAR and ADME Investigations.

Published in:

Biophysica, 2024, v. 4, n. 4, p. 517, doi. 10.3390/biophysica4040034

By:

Karim, El Mehdi;
Abchir, Oussama;
Nour, Hassan;
Daoui, Ossama;
El Khattabi, Souad;
Siddique, Farhan;
El Kouali, M'Hammed;
Talbi, Mohammed;
Errougui, Abdelkbir;
Chtita, Samir

Publication type:

Article

The Relationship between Hydrophobicity and Drug-Protein Binding in Human Serum Albumin: A Quartz Crystal Microbalance Study.

Published in:

Biophysica, 2022, v. 2, n. 2, p. 113, doi. 10.3390/biophysica2020012

By:

Alhankawi, Ahmad R.;
Al-Husseini, Jacob K.;
Spindler, Archie;
Baker, Clark;
Shoniwa, Tonderai T.;
Ahmed, Mohammed;
Chiarelli, Peter A.;
Johal, Malkiat S.

Publication type:

Article

Effect of Cd on accumulation and loss of ...Po in the mussel Mytilus edulis.

Published in:

Marine Biology, 1999, v. 133, n. 4, p. 683, doi. 10.1007/s002270050509

By:

Wildgust, M.A.;
McDonald, P.

Publication type:

Article

Role of surface glycoproteins in mate-guarding of the marine harpacticoid Tigriopus japonicus.

Published in:

Marine Biology, 1998, v. 130, n. 4, p. 605, doi. 10.1007/s002270050282

By:

Kelly, L.S.;
Snell, T.W.

Publication type:

Article

Design, synthesis, molecular docking and molecular dynamics studies of some 3-methoxy flavone derivatives as an anti-breast cancer agent.

Published in:

Discover Oncology, 2025, v. 16, n. 1, p. 1, doi. 10.1007/s12672-025-02491-6

By:

Fegade, Bharti S.;
Chaudhari, Somadatta Y.;
Likhar, Rupali V.;
Bhole, Ritesh P.;
Uttekar, Pravin S.;
Pathare, Sandeep S.;
Maitra, Swastika;
Uti, Daniel Ejim;
Zaki, Magdi E. A.;
Alum, Esther Ugo

Publication type:

Article

pQSAR-guided Genetic Evolution of Peptide Ligands Toward Improved Binding Capability to Rheumatic Immune-Related Prk Polo-box Domain.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 1, p. 67, doi. 10.1142/S2737416524500510

By:

Li, Ye;
Weng, Cuiqi

Publication type:

Article

3D-QSAR and Molecular Docking Studies of Novel GPR52 Agonists.

Published in:

Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 5, p. 615, doi. 10.1142/S2737416523500308

By:

Gu, Qingshan;
Hou, Jingxuan;
Gao, Hui;
Shi, Meiqi;
Zhuang, Ying;
Wu, Qingkun;
Zheng, Lu

Publication type:

Article

Identification of Novel 5-Lipoxygenase-Activating Protein (FLAP) Inhibitors by an Integrated Method of Pharmacophore Virtual Screening, Docking, QSAR and ADMET Analyses.

Published in:

Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 1, p. 77, doi. 10.1142/S2737416523500059

By:

Rullah, Kamal;
Roney, Miah;
Ibrahim, Zalikha;
Shamsudin, Nur Farisya;
Islami, Deri;
Ahmed, Qamar Uddin;
Lam, Kok Wai;
Mohd Aluwi, Mohd Fadhlizil Fasihi

Publication type:

Article

Extensive Study of DFT-Quantum Calculations Based QSAR Modeling of Fused 1,2,4-Triazine Derivatives Revealed Potent CYP1A1 Inhibitors.

Published in:

Journal of Computational Biophysics & Chemistry, 2022, v. 21, n. 7, p. 741, doi. 10.1142/S2737416522300036

By:

Ahmed, Hany E. A.;
Amer, Adel;
Senior, Samir A.;
Ihmaid, Saleh;
Almalghrabi, Mohammad;
El Massry, Abdel-Moneim;
Ahmed, Sahar;
Musa, Arafa;
Almikhlafi, Mohannad A.;
Salama, Samir A.;
Elhenawy, Ahmed A.

Publication type:

Article

In Silico Screening for Novel Tyrosine Kinase Inhibitors with Oxindole Scaffold as Anti-Cancer Agents: Design, QSAR Analysis, Molecular Docking and ADMET Studies.

Published in:

Journal of Computational Biophysics & Chemistry, 2022, v. 21, n. 5, p. 583, doi. 10.1142/S2737416522500223

By:

Zangeneh, Jalalaldin;
Shirvani, Pouria;
Etebari, Mahmoud;
Saghaie, Lotfollah

Publication type:

Article

Computational Studies of 3D-QSAR on a Highly Active Series of Naturally Occurring Nonnucleoside Inhibitors of HIV-1 RT (NNRTI).

Published in:

Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 1, p. 3, doi. 10.1142/S2737416520500362

By:

Hussain, Waqar;
Majeed, Arshia;
Akhtar, Ammara;
Rasool, Nouman

Publication type:

Article

Machine learning based QSAR model for therapeutically active candidate drugs with thiazolidinedione (TZD) scaffold.

Published in:

Journal of Research in Pharmacy, 2024, v. 28, n. 4, p. 1135, doi. 10.29228/jrp.795

By:

GHOSH, Irina;
SINGH, Komal;
JAYAPRAKASH, Venkatesan;
JAYAPALAN, Sudeepan

Publication type:

Article

CONSTRUCTION OF QSAR MODELS TO PREDICT POTENCY ON A SERIES OF SUBSTITUTED IMIDAZOLE DERIVATIVES AS ANTIFUNGAL AGENTS.

Published in:

2023

By:

BEGHDADI, Sara El Mansouria;
MENACER, Rafik;
HALILEM, Sarra;
HAMEL, Imane;
BENSAID, Okkacha;
DELLAOUI, Yahia

Publication type:

Abstract

APPLICATIONS OF MACHINE LEARNING FROM CONSTRUCTING THE DATABASE TO THE LEAD DISCOVERY: PRACTICAL APPROACHES ON CANCER-RELATED PROTEINS.

Published in:

Journal of Research in Pharmacy, 2023, v. 27, p. 3, doi. 10.29228/jrp.552

By:

MOSHAWIH, Said;
Long Chaiu MING;
KIFLI, Nurolaini;
Hui Poh GOH

Publication type:

Article