Exploring biogenic chalcones as DprE1 inhibitors for antitubercular activity via in silico approach

Rathod, Sanket; Chavan, P.B.; Mahuli, Deepak; Rochlani, Sneha P.; Shinde, Shalini; Pawar, Swaranjali; Choudhari, Prafulla; Dhavale, Rakesh P.; Mudalkar, Pralhad K.; Tamboli, Firoj A.

doi:10.1007/s00894-023-05521-8

Cited by 11 publications

(1 citation statement)

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“…The drug-likeness and pharmacokinetic (ADMET) profiles of the synthesized phenylhydrazono phenoxyquinoline derivatives ( 5a - 5x ) were estimated utilizing the online SwissADME and pkCSM servers. , Various criteria from a set of rules, including Lipinski’s rule (Ro5), Veber’s rule, Ghose’s rule, Egan’s rule, and Muegge’s rule, were considered to estimate the drug-likeness profile of synthesized phenylhydrazono phenoxyquinoline derivatives ( 5a – 5k ). − …”

Section: Methodsmentioning

confidence: 99%

Synthesis, Characterization, In Silico DFT, Molecular Docking, and Dynamics Simulation Studies of Phenylhydrazono Phenoxyquinolones for Their Hypoglycemic Efficacy

Lohitha,

Kumar,

Sarveswari

et al. 2024

ACS Omega

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A series of novel 24 phenylhydrazono phenoxyquinoline derivatives were synthesized with moderate to excellent yield and screened for their efficacy against the α-amylase enzyme through in silico studies. The structures were characterized using spectroscopic techniques such as 1 HNMR, 13 CNMR, and HREI-MS. Comprehensive computational studies including, drug-likeness and ADMET profiling, quantum chemical calculations, molecular docking, and molecular dynamics (MD) simulation studies, were performed. A density functional theory study of the synthesized compounds indicated a favorable reactivity profile. The synthesized novel analogues were docked against α-amylase (PDB 6OCN) enzymes to investigate the binding interactions. Based on the docking studies, one of the compounds was found to be the hit with the highest negative binding affinity for α-amylase. A MD simulation study indicated stable binding throughout the simulation.

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