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Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agents.
Sait, Khalid Hussain Wali; Mashraqi, Mutaib; Khogeer, Asim Abdulaziz; Alzahrani, Othman; Anfinan, Nisreen M; Sait, Hesham Khalid; Almutairi, Abdulrahman; Alam, Qamre.
Affiliation
  • Sait KHW; Department of Obstetrics and Gynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia.
  • Mashraqi M; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 61441, Saudi Arabia.
  • Khogeer AA; Medical Molecular Genetics, General Directorate of Health Affairs Makkah Region, Ministry of Health (MOH), Saudi Arbia.
  • Alzahrani O; Department of Biology, Faculty of Science, University of Tabuk, Tabuk 71491, Saudi Arabia.
  • Anfinan NM; Genome and Biotechnology Unit, Faculty of Sciences, University of Tabuk, Tabuk 71491, Saudi Arabia.
  • Sait HK; Department of Obstetrics and Gynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia.
  • Almutairi A; Department of Obstetrics and Gynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia.
  • Alam Q; Department of Pathology and Laboratory Medicine, King Abdulaziz Medical City,Ministry of National Guard Health Affairs (MNGHA), Riyadh, Saudi Arabia.
Bioinformation ; 16(11): 882-887, 2020.
Article in En | MEDLINE | ID: mdl-34803263
ABSTRACT
The human epidermal growth factor (HER2) is a transmembrane receptor that is highly expressed in breast cancer and in different other cancers. Therefore, it is of interest to identify the new HER2 inhibitors from a selected 300 compounds in the ZINC database. The top two hit compounds (ZINC000014780728 (-11.0 kcal/mol) and ZINC000014762512 (-10.8 kcal/mol)) showed a high affinity with HER2 relative to the reference compound (lapatinib (-10.2 kcal/mol)) for further consideration.
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Full text: 1 Collection: 01-internacional Database: MEDLINE Type of study: Prognostic_studies Language: En Journal: Bioinformation Year: 2020 Document type: Article Affiliation country: Saudi Arabia Publication country: SG / SINGAPORE / SINGAPUR / SINGAPURA
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Type of study: Prognostic_studies Language: En Journal: Bioinformation Year: 2020 Document type: Article Affiliation country: Saudi Arabia Publication country: SG / SINGAPORE / SINGAPUR / SINGAPURA