Synthesis of Some 4‐Quinolinyl Pyridines and their Antimicrobial and Docking Studies

Abstract

A series of some substituted diethyl 4‐(2‐chloroquinolin‐3‐yl)‐2,6‐dimethylpyridine‐3,5‐dicarboxylates has been synthesized from substituted diethyl4‐(2‐chloroquinolin‐3‐yl)‐1,4‐dihydro‐2,6‐dimethylpyridine‐3,5‐dicarboxylates (1,4‐DHPs) by treating the latter with SiO2–HNO3 which proved to be a better oxidant in terms of product yield, reaction time, and cost. Further, these compounds were screened for their antimicrobial activity. All the diethyl 4‐(2‐chloroquinolin‐3‐yl)‐2,6‐dimethylpyridine‐3,5‐dicarboxylates exhibited more potent activities than the corresponding 1,4‐DHPs. Further, docking simulation of the most active and least active compounds 3e and 2e into Escherichia coli topoisomerase II DNA Gyrase B was also performed.

Quantum parameters based study of some heterocycles using density functional theory method: A comparative theoretical study

“…In the present study, compound no 3 and 11 are found to have higher value of E HOMO in the reduced and oxidized form which stipulate the compound 3 and 11 as best inhibitors interacting via donor‐acceptor interactions . The same was further supported by dipole moment studies, the dipole moment (Table ) of the heterocyclic moieties range between 2.11 to 6.11 showing the variation of nature of compounds from non polar to polar.…”

“…The DHPs and pyridines were prepared through our previously reported method . DFT which is an efficient quantum chemistry enumerating method can be utilized to acquire information about electron distribution and chemical reactivity.…”

“…Similarly, dihydropyridines (DHPs) and their pyridines derivatives (another N‐containing heterocycles) have been commercialized as therapeutic drugs for the treatment of angina and hypertension . Amazed by the wide range of pharmacological activities of above compounds we tailored some quinoline substituted DHPs and their pyridine derivatives to estimate their quantum parameters by density functional theory (DFT) . The usefulness of this method relies on the study of electronic parameters to identify the reactive sites to understand the probable action of these scaffolds.…”

“…The significant of the work will be revealed in the screening of the present compound as effective pharmacological drugs against various diseases. In light of the above facts, we have studied the structural parameters such as energy (total), variation of electron density over highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), charge distribution, absolute electronegativity ( χ ), softness/hardness ( σ / ɳ ) and fraction of electron transfer (Δ N ) of previously synthesized (Table ) heterocycles …”

QSAR Models for Nitrogen Containing Monophosphonate and Bisphosphonate Derivatives as Human Farnesyl Pyrophosphate Synthase Inhibitors Based on Monte Carlo Method

“…In all the QSAR models, depending on Monte Carlo optimization method, the pertinent activity is treated as random event [50][51][52][53]. In the light of these facts and in continuation of our work [48,[54][55][56][57][58][59][60][61][62][63] on biological important heterocyclic compounds, we herein report Monte Carlo method based QSAR studies of 73 compounds i. e. thienopyrimidine-based monophosphonate (ThP-MP) and N-containing bisphosphonates N-BPs active against hFPPS using SMILES and graph optimal descriptors.…”