Editor-in-Chief
Hatice Kübra Elçioğlu
Vice Editors
Levent Kabasakal
Esra Tatar
Online ISSN
2630-6344
Publisher
Marmara University
Frequency
Bimonthly (Six issues / year)
Abbreviation
J.Res.Pharm.
Former Name
Marmara Pharmaceutical Journal
Journal of Research in Pharmacy
Articles in Press
In silico investigation of novel sorafenib analogues as potential inhibitors of VEGFR kinase and c-RAF kinase
1Department of Pharmaceutical Chemistry, Poona College of Pharmacy, Bharati Vidyapeeth (Deemed to be University), Pune, India
DOI :
10.29228/jrp.876
Cancer is the second most prevalent reason for mortality. Researching new drugs to fight cancer is a
priority for many research teams due to the lack of specificity in present therapies. Developing target-specific anti-cancer
drugs improves therapeutic potency and safety. Also, Computational chemistry play an important role in the research of
new possible medicines. Thus, the goal of present research, was to determine in silico studies using the molecular
docking and ADME profiling on three newly designed Sorafenib analogues against tyrosine kinase and c-Raf kinase
inhibitor enzymes. Molecular docking studies were conducted using PDB ids 2XIR and 3OMV. The Autodock-4 software
was utilised for this purpose. Additionally, software tools such as SwissADME and Pro-TOX were employed to perform
physiochemical studies and predict toxicity. Molecular docking results showed that compounds (1-3) had strong binding
energies of -10.23, -10.24, and -11.39 kcal/mol with VEGFR (PDB Id: 2XIR), while Sorafenib had -11.49; and the energies
for c-Raf (PDB Id: 2OMV) were -9.41, -9.48, and -10.89, respectively with reference standard to Sorafenib was -10.39
kcal/mol. It was concluded that compound 3 showed the similar affinity to inhibit VEGFR and c-Raf kinase. It proved by
both docking study, molecular dynamic simulation, ADME and tox properties evaluation.
Keywords :
Sorafenib; anticancer; c-Raf kinase; in silico; ADMET; molecular dynamic simulation