Premium
New 1,2,4‐Triazole Scaffolds as Anticancer Agents: Synthesis, Biological Evaluation and Docking Studies
Author(s) -
Maddali Narendra Kumar,
Ivaturi V. Kasi Viswanath,
Murthy Yellajyosula L. N.,
Malkhed Vasavi,
Brahman Pradeep Kumar,
Pindiprolu Sai Kiran S. S.,
Kondaparthi Vani,
Nethinti Sundara Rao
Publication year - 2021
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202101387
Subject(s) - docking (animal) , chemistry , druggability , protein kinase b , cell culture , triazole , stereochemistry , pharmacology , cancer research , biochemistry , phosphorylation , biology , medicine , organic chemistry , genetics , nursing , gene
Abstract A series of novel 4,5‐diphenyloxazol‐1,2,4‐triazole derivatives ( 6 a – 6 l ) were synthesized and screened for anticancer activity against the prostate lung cancer cell lines viz., PC‐93 and HBT‐55. The outcome of the investigation reveals that compounds 6 a , 6 b and 6 j showed potential anticancer activity against PC‐93 cell line with the half maximal inhibitory concentration (IC 50 ) values of 13.12, 15.34, and 16.34 μM, respectively. Compounds 6 a , 6 d and 6 j exhibited potential anticancer activity against HBT‐55 cell line with IC 50 value 17.28, 16.48, and 15.12 μM respectively, when compared to standard drug doxorubicin. Further, docking studies are performed to understand the possible interactions responsible for their potential activity by considering the Fibroblast growth factor receptor 1 (FGFR1) and the Ser‐/Thr‐specific kinase Akt protein (Akt) as target proteins. The amino acid residues from ALA639 to PRO741 of FGFR1 and from GLU17 to ASP292 of Akt proteins are involved in non‐covalent interactions with the ligands 6 a – 6 l . The insilico pharmacokinetic properties are predicted for the molecules 6 a – 6 l to assess the druggability. The study provides that compounds 6 a , 6 b , 6 d , and 6 j scaffolds serve as promising lead molecules for treating cancer and further structure optimizations.