Your browser doesn't support javascript.
Bioactive phytoconstituents as potent inhibitors of casein kinase-2: dual implications in cancer and COVID-19 therapeutics.
Anjum, Farah; Sulaimani, Md Nayab; Shafie, Alaa; Mohammad, Taj; Ashraf, Ghulam Md; Bilgrami, Anwar L; Alhumaydhi, Fahad A; Alsagaby, Suliman A; Yadav, Dharmendra Kumar; Hassan, Md Imtaiyaz.
  • Anjum F; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University P. O. Box 11099 Taif 21944 Saudi Arabia.
  • Sulaimani MN; Centre for Interdisciplinary Research in Basic Sciences Jamia Millia Islamia, Jamia Nagar New Delhi 110025 India mihassan@jmi.ac.in.
  • Shafie A; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University P. O. Box 11099 Taif 21944 Saudi Arabia.
  • Mohammad T; Centre for Interdisciplinary Research in Basic Sciences Jamia Millia Islamia, Jamia Nagar New Delhi 110025 India mihassan@jmi.ac.in.
  • Ashraf GM; Pre-Clinical Research Unit, King Fahd Medical Research Center, King Abdulaziz University Jeddah Saudi Arabia 21589.
  • Bilgrami AL; Department of Medical Laboratory Technology, Faculty of Applied Medical Sciences, King Abdulaziz University Jeddah Saudi Arabia.
  • Alhumaydhi FA; Deanship of Scientific Research, King Abdulaziz University Jeddah Saudi Arabia.
  • Alsagaby SA; Department of Medical Laboratories, College of Applied Medical Sciences, Qassim University Buraydah Saudi Arabia.
  • Yadav DK; Department of Medical Laboratory Sciences, College of Applied Medical Sciences, Majmaah University Majmaah 11932 Saudi Arabia.
  • Hassan MI; College of Pharmacy, Gachon University of Medicine and Science Hambakmoeiro, Yeonsu-gu Incheon City 21924 Korea dharmendra30oct@gmail.com.
RSC Adv ; 12(13): 7872-7882, 2022 Mar 08.
Article in English | MEDLINE | ID: covidwho-1751769
ABSTRACT
Casein kinase 2 (CK2) is a conserved serine/threonine-protein kinase involved in hematopoietic cell survival, cell cycle control, DNA repair, and other cellular processes. It plays a significant role in cancer progression and viral infection. CK2 is considered a potential drug target in cancers and COVID-19 therapy. In this study, we have performed a virtual screening of phytoconstituents from the IMPPAT database to identify some potential inhibitors of CK2. The initial filter was the physicochemical properties of the molecules following the Lipinski rule of five. Then binding affinity calculation, PAINS filter, ADMET, and PASS analyses followed by interaction analysis were carried out to discover nontoxic and better hits. Finally, two compounds, stylopine and dehydroevodiamines with appreciable affinity and specific interaction towards CK2, were identified. Their time-evolution analyses were carried out using all-atom molecular dynamics simulation, principal component analysis and free energy landscape. Altogether, we propose that stylopine and dehydroevodiamines can be further explored in in vitro and in vivo settings to develop anticancer and antiviral therapeutics.

Full text: Available Collection: International databases Database: MEDLINE Type of study: Prognostic study Language: English Journal: RSC Adv Year: 2022 Document Type: Article

Similar

MEDLINE

...
LILACS

LIS


Full text: Available Collection: International databases Database: MEDLINE Type of study: Prognostic study Language: English Journal: RSC Adv Year: 2022 Document Type: Article