Muhammad Imran Abdullah

Synthesis, characterization, theoretical, anti-bacterial and molecular docking studies of quinoline based chalcones as a DNA gyrase inhibitor.

A series of fourteen (A1-A14) new qunioline based chalcones were synthesized by condensing 2,7-dichloro-8-methyl-3-formyl quinoline with acetophenone and acetylthiophenes, and subsequently characterized by IR, NMR and Mass spectroscopy. All the compounds were screened for antibacterial activities and found potentially active antibacterial agents. Bioassay, theoretical and dockings studies with DNA gyrase (the enzyme required for super coiling of DNA of bacteria) results showed that the type and positions of the substituents seemed to be critical for their antibacterial activities. The bromo and chloro substituted chalcone displayed high anti-bacterial activity. The A4 and A6 showed high interaction with DNA gyrase, contributing high free binding energy (ΔG -8.18 and -8.88 kcal).

Optimized biodiesel production and environmental assessment of produced biodiesel

Present study deals with the optimization of biodiesel production using rapeseed oil as feedstock and NaOCH3 as a catalyst. Optimization of different reaction parameters, such as catalyst concentration, reaction temperature, reaction time. and alcohol to oil molar ratio, was done using response surface methodology (RSM). The optimal experimental conditions for biodiesel production were as follows: catalyst concentration (%) 0.30, reaction temperature 55°C, molar ratio 6.75, and reaction time 60 min. Under these optimal conditions, 97.5 percentage yield of biodiesel was obtained. The observed and predicted values of rapeseed oil methyl esters (ROMEs) yield showed a linear relationship. The fuel properties such as specific gravity 0.876 ± 0.01, flash point 168 ± 0.48°C, fire point 197.8 ± 0.31°C, pour point −7 ± 0.060°C, cloud point −2 ± 0.10°C kinematic viscosity 4.42 ± 0.26 mm2/sec, and sulfur content 0.002 mg/Kg of the produced biodiesel show the suitability of rapeseed oil biodiesel, as fuel. Moreover, engine performance test of the Rapeseed oil biodiesel (rapeseed oil methyl esters, ROME) was examined. The results showed that CO and particulate matter (PM) emissions of the ROME were lower than those of diesel fuel. NOX emissions of the ROME were lower for B5, B20, B40, and B50, while higher for B80 and B100. These results show the environment benefits of biodiesel.

Anti-HIV cytotoxicity enzyme inhibition and molecular docking studies of quinoline based chalcones as potential non-nucleoside reverse transcriptase inhibitors (NNRT)

A series of fourteen (A1 - A14) qunioline based chalcones were screened for reverse transcriptase inhibitors (RT) and found potentially active against RT. Bioassay, theoretical and dockings studies with RT (the enzyme required for reverse transcription of viral RNA) results showed that the type and positions of the substituents seemed to be critical for their inhibition against RT. The bromo and chloro substituted chalcone displayed high degree of inhibition against RT. The A4 andA6 showed high interaction with RT, contributing high free binding energy (ΔG -9.30 and -9.13kcal) and RT inhibition value (IC50 0.10μg/ml and 0.11μg/ml).

Enhancement of nonlinear optical (NLO) properties of indigo through modification of auxiliary donor, donor and acceptor

In this study, indigo based dyes with high non-linear optical response have been investigated. Density functional theory (DFT) was used to study non-linear optical properties of indigo and newly designed dyes (IM-Dye-0, IM-Dye-1, IM-Dye-2 and IM-Dye-3). The time dependant density functional theory (TDDFT) was used to calculate the excitation energies. The HOMO-LUMO energy gaps of newly designed dyes were smaller as compare with indigo dye. Absorption maxima of newly designed dyes strongly red shifted as compare with indigo dye. High non-linear optical (NLO) response of newly designed dyes revealed that these materials would be excellent for NLO applications. This theoretical approach of designing will pave the way for experimentalists to synthesize high response NLO compound.