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Brønsted Acid Catalyzed Domino Synthesis of Functionalized 4H‐Chromens and Their ADMET, Molecular Docking and Antibacterial Studies
Author(s) -
Kshatriya Rajpratap,
Kambale Dayanand,
Mali Suraj,
Jejurkar Valmik P.,
Lokhande Pradeep,
Chaudhari Hemchandra K.,
Saha Satyajit
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201901775
Subject(s) - chembl , in silico , virtual screening , domino , combinatorial chemistry , chemistry , docking (animal) , catalysis , ligand (biochemistry) , tandem , stereochemistry , drug discovery , organic chemistry , biochemistry , receptor , materials science , medicine , nursing , gene , composite material
Highly efficient catalytic one‐pot construction of 3‐acetyl‐4H‐chromene derivatives via a tandem conjugate addition and cyclocondensation using p ‐TSA catalyst was achieved within 3–12 hours. The synthesized compounds were submitted to an in silico ADMET screening, to analyze their overall drug score and toxicity risks as well as ligand‐based virtual screening approaches using Swiss Similarity, databases like ZINC, ASINEX, and chEMBL. Molecular docking studies were also performed to understand the possible ligand‐receptor intermolecular interactions as well as their in vitro antibacterial activities were also studied.