Works matching DE "PHARMACOPHORE"

Results: 180

1,3,4-Oxadiazole as a Privileged Scaffold for Anticonvulsant Activity: Design, Syntheses and ADMET Studies.

Published in:

Russian Journal of General Chemistry, 2025, v. 95, n. 6, p. 1608, doi. 10.1134/S107036322560314X

By:

Guha, R. P.;
Fatima, G. N.;
Mishra, G.;
Mishra, V.;
Saraf, S. K.

Publication type:

Article

Uncovering New Hits against Lysine Demethylase (LSD1) using Dual 3D Pharmacophores and Multi-Tier Rational Screening.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 9, p. 1245, doi. 10.1142/S273741652550019X

By:

Jana, Abhisek;
Mabhai, Subhabrata;
Raja, Soumyadip;
Bose, Richik;
Das, Sudipa;
Patar, Pradip;
Barman, Koushik;
Singh, Vikrant;
Banerjee, Deb Ranjan

Publication type:

Article

Molecular Docking, Pharmacophore Modeling, 3D QSAR, Molecular Dynamics Simulation and MMPBSA Studies on Hydrazine-Linked Thiazole Analogues as MAO-B Inhibitors.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 6, p. 709, doi. 10.1142/S2737416524500790

By:

Fathima, C. Zakiya;
James, Jainey P.;
Dwivedi, Prarambh S. R.;
Sindhu, T. J.

Publication type:

Article

Design, Synthesis, Biological Evaluation and Molecular Modeling Studies of New Aminopyrimidine Derivatives as Potential Anticancer Agents.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 9, p. 1183, doi. 10.1142/S2737416524500364

By:

Dhawale, Sachin A.;
Mokale, Santosh N.;
Dabhade, Pratap S.

Publication type:

Article

Random Forests Regression and Rescoring Strategy for Identifying Inhibitors of Ubiquitin Specific Protease-7.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 8, p. 1039, doi. 10.1142/S2737416524500273

By:

Elhadi, Ahmed;
Li, Shujing;
Zheng, Yang;
Zhong, Shijun

Publication type:

Article

Computational Screening of Potential Fatty Acid Synthase Inhibitors as Broad-Spectrum Antiviral Agents.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 2, p. 223, doi. 10.1142/S2737416523500606

By:

Xu, Shaohua;
Yuan, Huicheng;
Li, Ling;
Yang, Kai;
Zhao, Liangcun

Publication type:

Article

New inhibitor quadrupole mutant PfDHFR as antimalaria candidate: Structure-based pharmacophore, molecular docking, ADMET, molecular dynamic, and chemical quantum study.

Published in:

Journal of Research in Pharmacy, 2025, v. 29, n. 2, p. 790, doi. 10.12991/jrespharm.1666359

By:

TJITDA, Putra Jiwamurwa Pama;
NAGALINGAM, Sree Vaneesa;
NITBANI, Febri Odel;
MBUNGA, Dominus;
SUBADRA, Oemeria Sitta;
Abdul WAHAB, Syahira Binti Mohd;
HİLARİA, Maria;
ABDULLAH, Ibrahim;
BETAN, Mariana Oni

Publication type:

Article

A structure-based framework for selective inhibitor design and optimization.

Published in:

Communications Biology, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42003-025-07840-3

By:

Zou, Yurong;
Guo, Tao;
Fu, Zhiyuan;
Guo, Zhongning;
Bo, Weichen;
Yan, Dengjie;
Wang, Qiantao;
Zeng, Jun;
Xu, Dingguo;
Wang, Taijin;
Chen, Lijuan

Publication type:

Article

The Discovery of Putative Small Molecules via Ligand-based Pharmacophore Modelling Targeting Human Tau Protein for an Effective Treatment of Parkinson's Disease.

Published in:

Malaysian Journal of Medicine & Health Sciences, 2023, v. 19, n. 6, p. 83, doi. 10.47836/mjmhs.19.6.12

By:

Najib, Yahaya Sani;
Ayipo, Yusuf Oloruntoyin;
Alananzeh, Waleed Abdullah Ahmad;
Muhammed, Mustapha;
Mordi, Mohd Nizam

Publication type:

Article

Computational study on the mechanism of small molecules inhibiting NLRP3 with ensemble docking and molecular dynamic simulations.

Published in:

BMC Pharmacology & Toxicology, 2025, v. 26, n. 1, p. 1, doi. 10.1186/s40360-025-00851-0

By:

Qin, Pingyang;
Niu, Yuzhen;
Duan, Jizheng;
Lin, Ping

Publication type:

Article

Pharmacophore screening, molecular docking, and MD simulations for identification of VEGFR-2 and c-Met potential dual inhibitors.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1534707

By:

Dong, Junmin;
Hao, Xiaohua

Publication type:

Article

Accelerating discovery of bioactive ligands with pharmacophore-informed generative models.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-56349-0

By:

Xie, Weixin;
Zhang, Jianhang;
Xie, Qin;
Gong, Chaojun;
Ren, Yuhao;
Xie, Jin;
Sun, Qi;
Xu, Youjun;
Lai, Luhua;
Pei, Jianfeng

Publication type:

Article

Navigating pharmacophore space to identify activity discontinuities: A case study with BCR‐ABL.

Published in:

Molecular Informatics, 2024, v. 43, n. 8, p. 1, doi. 10.1002/minf.202400050

By:

Lejmi, Maroua;
Geslin, Damien;
Bureau, Ronan;
Cuissart, Bertrand;
Ben Slima, Ilef;
Meddouri, Nida;
Borgi, Amel;
Lamotte, Jean‐Luc;
Lepailleur, Alban

Publication type:

Article

Integrated workflow for the identification of new GABA<sub>A</sub>R positive allosteric modulators based on the in silico screening with further in vitro validation. Case study using Enamine's stock chemical space.

Published in:

Molecular Informatics, 2024, v. 43, n. 2, p. 1, doi. 10.1002/minf.202300156

By:

Platonov, Maksym;
Maximyuk, Oleksandr;
Rayevsky, Alexey;
Iegorova, Olena;
Hurmach, Vasyl;
Holota, Yuliia;
Bulgakov, Elijah;
Cherninskyi, Andrii;
Karpov, Pavel;
Ryabukhin, Sergey;
Krishtal, Oleg;
Volochnyuk, Dmitriy

Publication type:

Article

Nickel‐Catalyzed O‐Arylation of N‐Protected Amino Alcohols with (Hetero)aryl Chlorides.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 10, p. 1, doi. 10.1002/chem.202404352

By:

Morrison, Kathleen M.;
Jackson, Emily C.;
Elliott, Erika M. H.;
Stradiotto, Mark

Publication type:

Article

Organophotocatalyzed Alkyl/Arylsulfonylation of Vinylcyclopropanes.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 5, p. 1, doi. 10.1002/chem.202303187

By:

Chandu, Palasetty;
Mallick, Manasi;
Srinivasu, Vinjamuri;
Sureshkumar, Devarajulu

Publication type:

Article

COMPUTER MODELS FOR THE PREDICTION OF ANTIMICROBIAL ACTIVITY OF 4-((5-(DECYLTHIO)-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)METHYL)MORPHOLINE AS A POTENTIAL MEDICINE.

Published in:

Issues of Chemistry & Chemical Technology / Voprosy Khimii & Khimicheskoi Tekhnologii, 2024, n. 4, p. 124, doi. 10.32434/0321-4095-2024-155-4-124-132

By:

Ogloblina, M.;
Bushuyeva, I.;
Parchenko, V.;
Gutiy, B.;
Zazharskyi, V.;
Davydenko, P.;
Kulishenko, O.

Publication type:

Article

Identification of novel PAD2 inhibitors using pharmacophore-based virtual screening, molecular docking, and MD simulation studies.

Published in:

Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-78330-5

By:

Jha, Prakash;
Rajoria, Prerna;
Poonia, Priya;
Chopra, Madhu

Publication type:

Article

Identification of DprE1 inhibitors for tuberculosis through integrated in-silico approaches.

Published in:

Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-61901-x

By:

Dash, Swagatika;
Rathi, Ekta;
Kumar, Avinash;
Chawla, Kiran;
Kini, Suvarna G.

Publication type:

Article

Integrating ligand and structure-based discovery approaches to unravel potential novel glyoxalase-I inhibitors.

Published in:

Journal of Applied Pharmaceutical Science, 2024, v. 14, n. 11, p. 139, doi. 10.7324/JAPS.2024.193801

By:

Bani-Khalaf, Roa'a;
Al-Balas, Qosay;
Alnabulsi, Soraya

Publication type:

Article

In Silico Identification of 2,4-Diaminopyrimidine-Based Compounds as Potential CK1ε Inhibitors.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 5, p. 741, doi. 10.3390/ph18050741

By:

Sánchez-Álvarez, Axel A.;
Velasco-Velázquez, Marco A.;
Cordova-Bahena, Luis

Publication type:

Article

Design, Synthesis, Anticancer Evaluation and Molecular Docking of Pyrimidine, Pyrido[4,3-d]pyrimidine and 5,6,7,8-Tetrahydropyrido[3,4-d]pyrimidine Derivatives as Novel KRAS-G12D Inhibitors and PROTACs.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 5, p. 696, doi. 10.3390/ph18050696

By:

Yang, Hailong;
Gan, Lu;
Zhang, Huabei

Publication type:

Article

Anti-Leukemic Profiling of Oxazole-Linked Oxadiazole Derivatives: A Computational and Kinetic Approach.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 5, p. 625, doi. 10.3390/ph18050625

By:

Khowdiary, Manal M.;
Khan, Shoaib;
Iqbal, Tayyiaba;
Rehman, Wajid;
Hayat, Azam;
Hussain, Rafaqat;
Shaaer, Nehad A. L.;
Kashtoh, Hamdy

Publication type:

Article

Synthesis, Molecular Simulation, DFT, and Kinetic Study of Imidazotriazole-Based Thiazolidinone as Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase Enzymes.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 3, p. 415, doi. 10.3390/ph18030415

By:

Khowdiary, Manal M.;
Khan, Shoaib;
Iqbal, Tayyiaba;
Rehman, Wajid;
Khan, Muhammad Bilal;
Rehman, Mujaddad Ur;
Fiaz, Zanib;
Hakimullah

Publication type:

Article

2-Aminothiophene Derivatives—New Drug Candidates Against Leishmaniasis: Drug Design, Synthesis, Pharmacomodulation, and Antileishmanial Activity.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 1, p. 125, doi. 10.3390/ph18010125

By:

de Araújo, Rodrigo Santos Aquino;
Bernardo, Vitória Gaspar;
Tibúrcio, Robert da Silva;
Bedor, Danilo Cesar Galindo;
Campos, Michel Leandro de;
Pontarolo, Roberto;
de Sousa, Julyanne Maria Saraiva;
Rodrigues, Klinger Antonio da Franca;
Scotti, Marcus Tullius;
Nayarisseri, Anuraj;
Marchand, Pascal;
Mendonça-Junior, Francisco Jaime Bezerra

Publication type:

Article

In Silico Exploration of Novel EGFR Kinase Mutant-Selective Inhibitors Using a Hybrid Computational Approach.

Published in:

Pharmaceuticals (14248247), 2024, v. 17, n. 9, p. 1107, doi. 10.3390/ph17091107

By:

Noor, Md Ali Asif;
Haq, Md Mazedul;
Chowdhury, Md Arifur Rahman;
Tayara, Hilal;
Shim, HyunJoo;
Chong, Kil To

Publication type:

Article

Computational Design of Novel Tau-Tubulin Kinase 1 Inhibitors for Neurodegenerative Diseases.

Published in:

Pharmaceuticals (14248247), 2024, v. 17, n. 7, p. 952, doi. 10.3390/ph17070952

By:

Ahamad, Shahzaib;
Junaid, Iqbal Taliy;
Gupta, Dinesh

Publication type:

Article

Study of the Lipophilicity and ADMET Parameters of New Anticancer Diquinothiazines with Pharmacophore Substituents.

Published in:

Pharmaceuticals (14248247), 2024, v. 17, n. 6, p. 725, doi. 10.3390/ph17060725

By:

Klimoszek, Daria;
Jeleń, Małgorzata;
Dołowy, Małgorzata;
Morak-Młodawska, Beata

Publication type:

Article

Identification of mIDH1 R132C/S280F Inhibitors from Natural Products by Integrated Molecular Docking, Pharmacophore Modeling and Molecular Dynamics Simulations.

Published in:

Pharmaceuticals (14248247), 2024, v. 17, n. 3, p. 336, doi. 10.3390/ph17030336

By:

Zhang, Weitong;
Bai, Hailong;
Wang, Yifan;
Wang, Xiaorui;
Jin, Ruyi;
Guo, Hui;
Lai, Huanling;
Tang, Yuping;
Wang, Yuwei

Publication type:

Article

Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction.

Published in:

Pharmaceuticals (14248247), 2024, v. 17, n. 2, p. 263, doi. 10.3390/ph17020263

By:

Mondal, Ismail;
Halder, Amit Kumar;
Pattanayak, Nirupam;
Mandal, Sudip Kumar;
Cordeiro, Maria Natalia D. S.

Publication type:

Article

Identification of Potential Multitarget Compounds against Alzheimer's Disease through Pharmacophore-Based Virtual Screening.

Published in:

Pharmaceuticals (14248247), 2023, v. 16, n. 12, p. 1645, doi. 10.3390/ph16121645

By:

Mendes, Géssica Oliveira;
Araújo Neto, Moysés Fagundes de;
Barbosa, Deyse Brito;
Bomfim, Mayra Ramos do;
Andrade, Lorena Silva Matos;
Carvalho, Paulo Batista de;
Oliveira, Tiago Alves de;
Falkoski, Daniel Luciano;
Maia, Eduardo Habib Bechelane;
Valle, Marcelo Siqueira;
Damázio, Laila Cristina Moreira;
Silva, Alisson Marques da;
Taranto, Alex Gutterres;
Leite, Franco Henrique Andrade

Publication type:

Article

Building shape-focused pharmacophore models for effective docking screening.

Published in:

Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00857-6

By:

Moyano-Gómez, Paola;
Lehtonen, Jukka V.;
Pentikäinen, Olli T.;
Postila, Pekka A.

Publication type:

Article

Consensus holistic virtual screening for drug discovery: a novel machine learning model approach.

Published in:

Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00855-8

By:

Moshawih, Said;
Bu, Zhen Hui;
Goh, Hui Poh;
Kifli, Nurolaini;
Lee, Lam Hong;
Goh, Khang Wen;
Ming, Long Chiau

Publication type:

Article

Towards a partial order graph for interactive pharmacophore exploration: extraction of pharmacophores activity delta.

Published in:

Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00782-0

By:

Lehembre, Etienne;
Giovannini, Johanna;
Geslin, Damien;
Lepailleur, Alban;
Lamotte, Jean-Luc;
Auber, David;
Ouali, Abdelkader;
Cremilleux, Bruno;
Zimmermann, Albrecht;
Cuissart, Bertrand;
Bureau, Ronan

Publication type:

Article

In silico approach for uncovering inhibitors of SARS-CoV-2 by targeting TMPRSS2 via molecular networking-based strategies.

Published in:

Indian Journal of Biochemistry & Biophysics, 2025, v. 62, n. 5, p. 544, doi. 10.56042/ijbb.v62i5.4034

By:

Parameswaran, Dakshinesh;
Thangavelu, Saravanan;
Jubie, Selvaraj;
Swaroop, Akey Krishna;
Chellappa, Selvinthanuja;
Vivekanandan, Lalitha;
Thangavel, Sivakumar;
Thangavelu, Prabha

Publication type:

Article

Artificial intelligence to guide precision anticancer therapy with multitargeted kinase inhibitors.

Published in:

2022

By:

Singha, Manali;
Pu, Limeng;
Stanfield, Brent A.;
Uche, Ifeanyi K.;
Rider, Paul J. F.;
Kousoulas, Konstantin G.;
Ramanujam, J.;
Brylinski, Michal

Publication type:

journal article

Inhibitory properties of quinopimaric acid derivatives towards cholinesterases.

Published in:

Natural Product Research, 2024, v. 38, n. 22, p. 3893, doi. 10.1080/14786419.2023.2266107

By:

Tretyakova, Elena;
Heise, Niels V.;
Csuk, René;
Kazakova, Oxana

Publication type:

Article

A Novel <sup>68</sup>Ga‐Labeled 2‐Azabicyclo[3.1.0]Hexane‐3‐Carbonitrile‐Based Fibroblast Activation Protein‐Targeted Tracer for Cancer Imaging With Positron Emission Tomography.

Published in:

Journal of Labelled Compounds & Radiopharmaceuticals, 2025, v. 68, n. 3, p. 1, doi. 10.1002/jlcr.4143

By:

Chen, Chao‐Cheng;
Wang, Lei;
Wong, Antonio A. W. L.;
Lau, Wing Sum;
Ng, Pauline;
Merkens, Helen;
Bénard, François;
Lin, Kuo‐Shyan

Publication type:

Article

The synthesis and antiproliferative activity of isatin-7-sulfonamides.

Published in:

Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 9, p. 473, doi. 10.1007/s10593-024-03365-5

By:

Krymov, Stepan K.;
Salnikova, Diana I.;
Dezhenkova, Lyubov G.;
Bogdanov, Fedor B.;
Shcherbakov, Alexander M.;
Shchekotikhin, Andrey E.

Publication type:

Article

Synthesis of Antifungal Heterocycle-Containing Mannich Bases: A Comprehensive Review.

Published in:

Organics, 2023, v. 4, n. 4, p. 503, doi. 10.3390/org4040035

By:

Quiroga, Diego;
Coy-Barrera, Ericsson

Publication type:

Article

Watermelon: setup and validation of an in silico fragment-based approach.

Published in:

Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2024.2356179

By:

Di Stefano, Miriana;
Galati, Salvatore;
Piazza, Lisa;
Gado, Francesca;
Granchi, Carlotta;
Macchia, Marco;
Giordano, Antonio;
Tuccinardi, Tiziano;
Poli, Giulio

Publication type:

Article

Ligand-based pharmacophore modelling, structure optimisation, and biological evaluation for the identification of 2-heteroarylthio-N-arylacetamides as novel HSP90 C-terminal inhibitors.

Published in:

Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2023.2290912

By:

Liu, Yajun;
Li, Chenyao;
Li, Yajing;
Zhang, Shuming;
Zhang, Ning;
Bian, Xiaobo;
Tan, Shutao

Publication type:

Article

Bisindole Compounds—Synthesis and Medicinal Properties.

Published in:

Antibiotics (2079-6382), 2024, v. 13, n. 12, p. 1212, doi. 10.3390/antibiotics13121212

By:

Marinescu, Maria

Publication type:

Article

Synthesis Characterisation in silico Studies and Anti-bacterial Evaluation of Acetaminophen Chalcone Derivatives.

Published in:

International Journal of Pharmaceutical Investigation, 2025, v. 15, n. 1, p. 113, doi. 10.5530/jphi.20251753

By:

Chintakunta, Ramakrishna;
Suresh, Lalitha;
Amar, Rutushree;
Mahadevaiah, Nisarga;
Mallesh, Lisha;
S., Jeevan Prasad

Publication type:

Article

Screening Enamine Fragments Library in the Quest for Novel SOS2 Inhibitors: Pharmacophore Modelling, Molecular Docking, MMGBSA Calculations, and MD Simulation.

Published in:

Journal of Pharmacy & Bioallied Sciences, 2025, v. 17, p. S1894, doi. 10.4103/jpbs.jpbs_534_25

By:

Alzain, Abdulrahim A.;
Almogaddam, Mohammed A.;
Makki, Alaa A.;
Edris, Alaa;
Mohamed, Hagar M.;
Ehaimir, Sitelbanat Y.;
Mohamed, Shaimaa G. A.;
Taher Felemban, Sarah Ameen;
Hammad Alshammari, Wedad Hamad;
Mohamed, Gamal A.;
Ibrahim, Sabrin R. M.

Publication type:

Article

Phytoconstituents of Withania somnifera (L.) Dunal (Ashwagandha) unveiled potential cerebroside sulfotransferase inhibitors: insight through virtual screening, molecular dynamics, toxicity, and reverse pharmacophore analysis.

Published in:

Journal of Biological Engineering, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13036-024-00456-x

By:

Singh, Nivedita;
Singh, Anil Kumar

Publication type:

Article

Atypical Antipsychotics May Have Dopamine Agonistic Activity Because of Their Pharmacophore.

Published in:

International Medical Journal, 2013, v. 20, n. 5, p. 552

By:

Takahiko Nagamine

Publication type:

Article

Structural Characterization of Heat Shock Protein 90β and Molecular Interactions with Geldanamycin and Ritonavir: A Computational Study.

Published in:

International Journal of Molecular Sciences, 2024, v. 25, n. 16, p. 8782, doi. 10.3390/ijms25168782

By:

Lima, Carlyle Ribeiro;
Antunes, Deborah;
Caffarena, Ernesto;
Carels, Nicolas

Publication type:

Article

A Systematic Hierarchical Virtual Screening Model for RhlR Inhibitors Based on PCA, Pharmacophore, Docking, and Molecular Dynamics.

Published in:

International Journal of Molecular Sciences, 2024, v. 25, n. 14, p. 8000, doi. 10.3390/ijms25148000

By:

Du, Jiarui;
Li, Jiahao;
Wen, Juqi;
Liu, Jun;
Xiao, Haichuan;
Zhang, Antian;
Yang, Dongdong;
Sun, Pinghua;
Zhou, Haibo;
Xu, Jun

Publication type:

Article

Three-Dimensional Quantitative Structure–Activity Relationship Study of Transient Receptor Potential Vanilloid 1 Channel Antagonists Reveals Potential for Drug Design Purposes.

Published in:

International Journal of Molecular Sciences, 2024, v. 25, n. 14, p. 7951, doi. 10.3390/ijms25147951

By:

Gianibbi, Beatrice;
Visibelli, Anna;
Spinsanti, Giacomo;
Spiga, Ottavia

Publication type:

Article