Works matching DE "PHARMACOPHORE"

Results: 164

Integrating pharmacophore model and deep learning for activity prediction of molecules with BRCA1 gene.

Published in:

Journal of Bioinformatics & Computational Biology, 2024, v. 22, n. 1, p. 1, doi. 10.1142/S0219720024500033

By:

Hadiby, Seloua;
Ben Ali, Yamina Mohamed

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

Brazilin from Caesalpinia sappan L. as a Proprotein Convertase Subtilisin/Kexin Type 9 (PCSK9) Inhibitor: Pharmacophore-Based Virtual Screening, In Silico Molecular Docking, and In Vitro Studies.

Published in:

Advances in Pharmacological & Pharmaceutical Sciences, 2023, p. 1, doi. 10.1155/2023/5932315

By:

Iqbal, Muhammad;
Hasanah, Nur;
Arianto, Aimee Detria;
Aryati, Widya Dwi;
Puteri, Meidi Utami;
Saputri, Fadlina Chany

Publication type:

Article

Discovery of Potential Inhibitors for SFRP3: Ligand-Based 3D Pharmacophore, Virtual Screening, Molecular Docking, and Dynamics Studies.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 10, p. 6714, doi. 10.1080/10406638.2023.2283626

By:

S., Infant Deepthi;
P., Sangavi;
G., Priyanka;
C., Kirubhanand;
KT., Nachammai;
S., Gowtham Kumar;
K., Langeswaran

Publication type:

Article

Design, Synthesis of Some Innovative Indolo[3,2-c]Isoquinoline-5-One Analogs and Associated Bioactivities, Pharmacophore, Molecular Docking, MEP, and Conceptual DFT Studies.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 9, p. 8408, doi. 10.1080/10406638.2022.2149573

By:

Verma, Vaijinath A.;
Shinde, Venkat M.;
Saundane, Anand R.;
Meti, Rajkumar S.;
Vennapu, Dushyanth R.

Publication type:

Article

Study on the anti-HBV activity of matrine alkaloids from Oxytropis ochrocephala by MTT, 3d-QSAR, molecular docking and molecular dynamics simulation.

Published in:

Journal of Asian Natural Products Research, 2025, v. 27, n. 3, p. 442, doi. 10.1080/10286020.2024.2402369

By:

Zhang, Ya-Kun;
Tong, Jian-Bo;
Tan, Jing;
Yang, Min;
Xing, Xiao-Yu;
Zeng, Yan-Rong;
Xue, Zhan;
Tan, Cheng-Jian

Publication type:

Article

Inhibitory interaction of flavonoids with organic anion transporter 3 and their structure-activity relationships for predicting nephroprotective effects.

Published in:

Journal of Asian Natural Products Research, 2024, v. 26, n. 3, p. 353, doi. 10.1080/10286020.2023.2240722

By:

Wang, Feng-He;
Tan, Hui-Xin;
Hu, Jia-Huan;
Duan, Xiao-Yan;
Bai, Wan-Ting;
Wang, Xin-Bo;
Wang, Bao-Lian;
Su, Yan;
Hu, Jin-Ping

Publication type:

Article

Virtual design and screening of new (+)-catechin derivates N- and/or S-heterocyclic fragment for anti-malarial and anti-SARS-CoV-2 activities by In silico simulation.

Published in:

Journal of Drug Delivery & Therapeutics, 2024, v. 14, n. 9, p. 35, doi. 10.22270/jddt.v14i9.6762

By:

Mohamed, Ahmed Said;
Yamari, Imane;
Mounadi, Nouh;
Elmi, Abdirahman;
Bouachrine, Mohammed;
Zaki, Hanane;
Chtita, Samir

Publication type:

Article

Rh(III)‐Catalyzed Annulation of (Het)aryl Amides with α‐Allenyl‐Containing α‐Amino Acid Derivatives.

Published in:

Asian Journal of Organic Chemistry, 2025, v. 14, n. 1, p. 1, doi. 10.1002/ajoc.202400476

By:

Vorobyeva, Daria V.;
Bubnova, Alexandra S.;
Godovikov, Ivan A.;
Smol'yakov, Alexander F.;
Osipov, Sergey N.

Publication type:

Article

Mechanism of emergency phytoremediation technology based on a 3D-QSAR pharmacological model.

Published in:

Frontiers in Plant Science, 2024, p. 1, doi. 10.3389/fpls.2024.1324144

By:

Minghao Li;
Siming Wang;
Shimei Sun

Publication type:

Article

3D Pharmacophore-Based Discovery of Novel K V 10.1 Inhibitors with Antiproliferative Activity.

Published in:

Cancers, 2021, v. 13, n. 6, p. 1244, doi. 10.3390/cancers13061244

By:

Toplak, Žan;
Hendrickx, Louise Antonia;
Gubič, Špela;
Možina, Štefan;
Žegura, Bojana;
Štern, Alja;
Novak, Matjaž;
Shi, Xiaoyi;
Peigneur, Steve;
Tytgat, Jan;
Tomašič, Tihomir;
Pardo, Luis A.;
Mašič, Lucija Peterlin;
Roszik, Jason

Publication type:

Article

Sunitinib-Containing Carborane Pharmacophore with the Ability to Inhibit Tyrosine Kinases Receptors FLT3, KIT and PDGFR-β, Exhibits Powerful In Vivo Anti-Glioblastoma Activity.

Published in:

Cancers, 2020, v. 12, n. 11, p. 3423, doi. 10.3390/cancers12113423

By:

Alamón, Catalina;
Dávila, Belén;
García, María Fernanda;
Sánchez, Carina;
Kovacs, Mariángeles;
Trias, Emiliano;
Barbeito, Luis;
Gabay, Martín;
Zeineh, Nidal;
Gavish, Moshe;
Teixidor, Francesc;
Viñas, Clara;
Couto, Marcos;
Cerecetto, Hugo

Publication type:

Article

Epigallocatechin gallate and curcumin inhibit Bcl-2: a pharmacophore and docking based approach against cancer.

Published in:

Breast Cancer Research, 2024, v. 26, n. 1, p. 1, doi. 10.1186/s13058-024-01868-9

By:

Bahadar, Noor;
Bahadar, Sher;
Sajid, Abdul;
Wahid, Muqeet;
Ali, Ghadir;
Alghamdi, Abdullah;
Zada, Hakeem;
Khan, Tamreez;
Ullah, Shafqat;
Sun, Qingjia

Publication type:

Article

Mitoxantrone and abacavir: An ALK protein-targeted in silico proposal for the treatment of non-small cell lung cancer.

Published in:

PLoS ONE, 2024, v. 19, n. 2, p. 1, doi. 10.1371/journal.pone.0295966

By:

Faya Castillo, Juan Enrique;
Zapata Dongo, Richard Junior;
Wong Chero, Paolo Alberto;
Infante Varillas, Stefany Fiorella

Publication type:

Article

Pharmacophore mapping approach to find anti-cancer phytochemicals with metformin-like activities against transforming growth factor (TGF)-beta receptor I kinase: An in silico study.

Published in:

PLoS ONE, 2023, v. 18, n. 11, p. 1, doi. 10.1371/journal.pone.0288208

By:

Reza, Rumman;
Morshed, Niaz;
Samdani, Md. Nazmus;
Reza, Md. Selim

Publication type:

Article

Molecular Regulator Driving Endometriosis Towards Endometrial Cancer: A Multi-Scale Computational Investigation to Repurpose Anti-Cancer drugs.

Published in:

Cell Biochemistry & Biophysics, 2024, v. 82, n. 4, p. 3367, doi. 10.1007/s12013-024-01420-8

By:

Mahema, S.;
Roshni, Jency;
Raman, Janaki;
Ahmad, Sheikh F.;
Al-Mazroua, Haneen A.;
Ahmed, Shiek S. S. J.

Publication type:

Article

Experimentation of Heterocycles (2013‐22) as Potent Pharmacophores in Drug Design of Multiple Sclerosis.

Published in:

Drug Development Research, 2025, v. 86, n. 1, p. 1, doi. 10.1002/ddr.70059

By:

Dorababu, Atukuri

Publication type:

Article

Identification of aryl hydrocarbon receptor allosteric antagonists from clinically approved drugs.

Published in:

Drug Development Research, 2024, v. 85, n. 5, p. 1, doi. 10.1002/ddr.22232

By:

Mosa, Farag E. S.;
Alqahtani, Mohammed A.;
El‐Ghiaty, Mahmoud A.;
Dyck, Jason R. B.;
Barakat, Khaled;
El‐Kadi, Ayman O. S.

Publication type:

Article

Explore new quinoxaline pharmacophore tethered sulfonamide fragments as in vitro α‐glucosidase, α‐amylase, and acetylcholinesterase inhibitors with ADMET and molecular modeling simulation.

Published in:

Drug Development Research, 2024, v. 85, n. 4, p. 1, doi. 10.1002/ddr.22216

By:

Ragab, Ahmed;
Salem, Mohamed A.;
Ammar, Yousry A.;
Aboulthana, Wael M.;
Helal, Mohamed H.;
Abusaif, Moustafa S.

Publication type:

Article

Carbamate as a potential anti‐Alzheimer's pharmacophore: A review.

Published in:

Drug Development Research, 2023, v. 84, n. 8, p. 1624, doi. 10.1002/ddr.22113

By:

Singh, Yash Pal;
Kumar, Navneet;
Chauhan, Brijesh Singh;
Garg, Prabha

Publication type:

Article

Phthalimide as a versatile pharmacophore scaffold: Unlocking its diverse biological activities.

Published in:

Drug Development Research, 2023, v. 84, n. 7, p. 1346, doi. 10.1002/ddr.22094

By:

Fernandes, Guilherme F. S.;
Lopes, Juliana R.;
Dos Santos, Jean L.;
Scarim, Cauê B.

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

Virtual screening of Indonesian herbal compounds as COVID-19 supportive therapy: machine learning and pharmacophore modeling approaches.

Published in:

BMC Complementary Medicine & Therapies, 2022, v. 22, n. 1, p. 1, doi. 10.1186/s12906-022-03686-y

By:

Erlina, Linda;
Paramita, Rafika Indah;
Kusuma, Wisnu Ananta;
Fadilah, Fadilah;
Tedjo, Aryo;
Pratomo, Irandi Putra;
Ramadhanti, Nabila Sekar;
Nasution, Ahmad Kamal;
Surado, Fadhlal Khaliq;
Fitriawan, Aries;
Istiadi, Khaerunissa Anbar;
Yanuar, Arry

Publication type:

Article

Molecular docking of eleven snake venom peptides targeting human immunodeficiency virus capsid glycoprotein as inhibitors.

Published in:

Open Veterinary Journal, 2024, v. 14, n. 11, p. 2936, doi. 10.5455/OVJ.2024.v14.i11.22

By:

Germoush, Mousa O.;
Fouda, Maged;
Mantargi, Mohammad J. S.;
Sarhan, Moustafa;
Alrashdi, Barakat M.;
Massoud, Diaa;
Alzwain, Sarah;
Ghaboura, Nehmat;
Altyar, Ahmed E.;
Abdel-Daim, Mohamed M.

Publication type:

Article

Synthesis and Antioxidant Activity of New Bis-1,3,4-oxadiazoles, Bis-1,3,4-thiadiazoles, and Their Derivatives.

Published in:

Russian Journal of Organic Chemistry, 2024, v. 60, n. 7, p. 1301, doi. 10.1134/S1070428024070224

By:

Dilanyan, S. V.;
Buniatyan, Zh. M.;
Panosyan, H. A.

Publication type:

Article

Corrigendum to "3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Identification of Tubulin Inhibitors with Potential Anticancer Activity".

Published in:

BioMed Research International, 2022, p. 1, doi. 10.1155/2022/9761279

By:

Mirzaei, Salimeh;
Ghodsi, Razieh;
Hadizadeh, Farzin;
Sahebkar, Amirhossein

Publication type:

Article

Azolopyrimidine‐Based Thioethers: Synthesis via Cross‐Dehydrogenative C−S Coupling and In Silico Evaluation of Anti‐SARS‐CoV‐2 Activity.

Published in:

ChemPlusChem, 2025, v. 90, n. 2, p. 1, doi. 10.1002/cplu.202400594

By:

Akulov, Alexey A.;
Silaeva, Anastasia I.;
Varaksin, Mikhail V.;
Butorin, Ilya I.;
Lyapustin, Daniil N.;
Drokin, Roman A.;
Kotovskaya, Svetlana K.;
Zaykovskaya, Anna V.;
Pyankov, Oleg V.;
Rusinov, Vladimir L.;
Charushin, Valery N.;
Chupakhin, Oleg N.

Publication type:

Article

Fusing Bismuth and Mercaptocarboranes: Design and Biological Evaluation of Low‐Toxicity Antimicrobial Thiolato Complexes.

Published in:

ChemPlusChem, 2024, v. 89, n. 6, p. 1, doi. 10.1002/cplu.202300759

By:

Selg, Christoph;
Grell, Toni;
Brakel, Alexandra;
Andrews, Philip C.;
Hoffmann, Ralf;
Hey‐Hawkins, Evamarie

Publication type:

Article

Computational discovery of dual potential inhibitors of SARS‐CoV‐2 spike/ACE2 and M<sup>pro</sup>: 3D-pharmacophore, docking-based virtual screening, quantum mechanics and molecular dynamics.

Published in:

European Biophysics Journal, 2024, v. 53, n. 5/6, p. 277, doi. 10.1007/s00249-024-01713-z

By:

Bekono, Boris D.;
Onguéné, Pascal Amoa;
Simoben, Conrad V.;
Owono, Luc C. O.;
Ntie-Kang, Fidele

Publication type:

Article

A REVIEW OF RECENT DEVELOPMENTS IN THE BIOLOGICAL ACTIVITY OF 1,3,4 THIADIAZOLES.

Published in:

Rasayan Journal of Chemistry, 2024, v. 17, n. 3, p. 809, doi. 10.31788/RJC.2024.1738857

By:

Indhumathy, P.;
Gandhimathi, R.

Publication type:

Article

ORGANOCATALYZED GREEN PROTOCOL FOR PREPARATION OF 2-AMINO-7-HYDROXY-4-PHENYL-4H-1-BENZOPYRAN-3-CARBONITRILES THROUGH DABCO CATALYSIS IN WATER AND THEIR CONVERSION IN THERAPEUTICALLY POTENTIAL NOVEL 4HCHROMENO[ 2,3-D] PYRIMIDIN-2-THIONES.

Published in:

Rasayan Journal of Chemistry, 2024, v. 17, n. 2, p. 657, doi. 10.31788/RJC.2024.1728854

By:

Pandey, Aayushi;
Pandey, Jaya;
Kant, Ravi

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

Isolation and Pharmacochemistry of α-Mangostin as a Chemotherapeutic Agent.

Published in:

2025

By:

Meah, Mohammed Sohel;
Panichayupakaranant, Pharkphoom;
Sayeed, Mohammed Abu;
Kim, Min Gab

Publication type:

Literature Review

Synthesis of sildenafil and its derivatives bearing pyrazolo‐pyrimidinones scaffold.

Published in:

Bulletin of the Korean Chemical Society, 2024, v. 45, n. 9, p. 759, doi. 10.1002/bkcs.12893

By:

Lee, Seung Su;
Oh, Chang Ho

Publication type:

Article

Methyl 6-Benzyl-3-Hydroxy-3,6-Dimethyl-1,2-Dioxane-4-Carboxylate.

Published in:

Molbank, 2024, v. 2024, n. 2, p. M1825, doi. 10.3390/M1825

By:

Benech, Alexandre;
Khoumeri, Omar;
Curti, Christophe;
Vanelle, Patrice

Publication type:

Article

Identification of novel inhibitors targeting PI3Kα via ensemble-based virtual screening method, biological evaluation and molecular dynamics simulation.

Published in:

Journal of Computer-Aided Molecular Design, 2024, v. 38, n. 1, p. 1, doi. 10.1007/s10822-024-00580-2

By:

Zhang, Hui;
Qi, Hua-Zhao;
Li, Ya-Juan;
Shi, Xiu-Yun;
Hu, Mei-Ling;
Chen, Xiang-Long;
Li, Yuan

Publication type:

Article

Correction to: Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study.

Published in:

2023

By:

Jaradat, Nour Jamal;
Hatmal, Mamon;
Alqudah, Dana;
Taha, Mutasem Omar

Publication type:

Correction Notice

Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 659, doi. 10.1007/s10822-023-00528-y

By:

Jaradat, Nour Jamal;
Hatmal, Mamon;
Alqudah, Dana;
Taha, Mutasem Omar

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

Pharmacophore-based virtual screening, molecular docking, and molecular dynamics investigation for the identification of novel, marine aromatase inhibitors.

Published in:

BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-024-01350-9

By:

Kotb, Mohamed A.;
Abdelmawgood, Islam Ahmed;
Ibrahim, Ibrahim M.

Publication type:

Article

In silico identification of phytochemical inhibitors for multidrug-resistant tuberculosis based on novel pharmacophore generation and molecular dynamics simulation studies.

Published in:

BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-024-01182-7

By:

Alotaibi, Bader S.

Publication type:

Article

Receptor-based pharmacophore modeling, molecular docking, synthesis and biological evaluation of novel VEGFR-2, FGFR-1, and BRAF multi-kinase inhibitors.

Published in:

BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-024-01135-0

By:

Abdel-Mohsen, Heba T.;
Ibrahim, Marwa A.;
Nageeb, Amira M.;
El Kerdawy, Ahmed M.

Publication type:

Article

Discovery of dual kinase inhibitors targeting VEGFR2 and FAK: structure-based pharmacophore modeling, virtual screening, and molecular docking studies.

Published in:

BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-024-01130-5

By:

Fouad, Marwa A.;
Osman, Alaa A.;
Abdelhamid, Noha M.;
Rashad, Mai W.;
Nabawy, Ashrakat Y.;
El Kerdawy, Ahmed M.

Publication type:

Article

Discovery of dual kinase inhibitors targeting VEGFR2 and FAK: structure-based pharmacophore modeling, virtual screening, and molecular docking studies.

Published in:

BMC Chemistry, 2024, v. 18, p. 1, doi. 10.1186/s13065-024-01130-5

By:

Fouad, Marwa A.;
Osman, Alaa A.;
Abdelhamid, Noha M.;
Rashad, Mai W.;
Nabawy, Ashrakat Y.;
El Kerdawy, Ahmed M.

Publication type:

Article

Lead generation of UPPS inhibitors targeting MRSA: Using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamic simulations.

Published in:

BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-023-01110-1

By:

Qandeel, Basma M.;
Mowafy, Samar;
Abouzid, Khaled;
Farag, Nahla A.

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

Beyond boundaries: pioneering discoveries in aldose reductase inhibition for diabetic neuropathy.

Published in:

Biologica Nyssana, 2024, v. 15, n. 2, p. 123, doi. 10.5281/zenodo.13944121

By:

A., Nagarajan;
C., Vignesh;
T., Ramasamy;
M., Sasikala;
S., Mohan

Publication type:

Article

N-Substituted Phenylhydrazones Kill the Ring Stage of Plasmodium falciparum.

Published in:

BioMed Research International, 2024, v. 2024, p. 1, doi. 10.1155/2024/6697728

By:

Amengor, Cedric Dzidzor Kodjo;
Biniyam, Prince Danan;
Brobbey, Abena Amponsaa;
Kekessie, Francis Klenam;
Zoiku, Felix Kwame;
Hamidu, Sherif;
Gyan, Patrick;
Abudey, Billy Mawunyo

Publication type:

Article