New dynamic scoring method for deep evaluation of naloxegol as β-tubulin binding inhibitor.

We report a new scoring method for rating the performance of ligands on same protein, using their extensive dynamic flexibility properties, binding with protein and impact on receptor protein. Based on molecular dynamics (MD), this method is more accurate than single-point energy calculations. This method identified an ideal FDA-approved drug as β-tubulin microtubule inhibitor with improved attributes compared to commercial microtubule disassembly inhibitor, Paclitaxel (PTX).

Biological regulatory network analysis for targeting the mitochondrial calcium uniporter (MCU) mediated calcium (Ca) transport in neurodegenerative disorders.

Calcium (Ca) has been observed as the most important ion involved in a series of cellular processes and its homeostasis is critical for normal cellular functions. Mitochondrial calcium uniporter (MCU) complex has been recognized as the most important calcium-specific channel located in the inner mitochondrial membrane and is one of the major players in maintaining the Ca homeostasis by transporting Ca across the mitochondrial membrane. Furthermore, dysregulation of the mitochondrial Ca homeostasis has been orchestrated to neurodegenerative response.

Arresting the biosynthesis of Lipid A to hinder Escherichia coli and Pseudomonas aeruginosa through fatty diglyceride.

Lipid A is a fragment of lipopolysaccharide (LPS) in gram-negative bacteria such as Escherichia coli and Pseudomonas aeruginosa; hence inhibition of its biosynthesis is one of the plausible ways of preventing such bacteria from growth and thus preventing gastrointestinal diseases caused by Escherichia coli and pseudomonas aeruginosa. This research revolves around the development of antibiotic glyceride derivatives for the inhibition of the biosynthesis of lipid A. To target the enzymes involved in the biosynthesis of lipid A, four N,N-dimethylaminobenzoate moiety containing fatty diglyceride derivatives were synthesized through a multi-step synthetic scheme starting from glycerol.

Synthesis, Characterization, Biological Evaluation, and In Silico Studies of Imidazolium-, Pyridinium-, and Ammonium-Based Ionic Liquids Containing -Butyl Side Chains.

Ionic liquids (ILs) have emerged as active pharmaceutical ingredients because of their excellent antibacterial and biological activities. Herein, we used the green-chemistry-synthesis procedure, also known as the metathesis method, to develop three series of ionic liquids using 1-methyl-3-butyl imidazolium, butyl pyridinium, and diethyldibutylammonium as cations, and bromide (Br), methanesulfonate (CHSO), bis(trifluoromethanesulfonyl)imide (NTf), dichloroacetate (CHClCO), tetrafluoroborate (BF), and hydrogen sulfate (HSO) as anions. Spectroscopic methods were used to validate the structures of the lab-synthesized ILs.

A comparative evaluation of antibacterial activities of imidazolium-, pyridinium-, and phosphonium-based ionic liquids containing octyl side chains.

Antibacterial activity is an essential property of ionic liquids. In this work, a comprehensive study has been performed on the antibacterial activity of ionic liquids to be utilized for further research and applications. Eighteen ionic liquids Octyl Imidazolium, octyl Pyridinium, quaternary phosphonium-based cations containing bromide, sodium methane sulphonates, bis(trifluoromethane sulfonyl) imide, dichloroacetate, tetrafluoroborate, hydrogen sulfate were prepared and characterized with the help of different spectroscopic techniques.

Colorimetric chromophoric rapid detection of SARS-CoV-2 through breath analysis.

Early and rapid detection of SARS-CoV-2 in an infected person is one fundamental part of the strategy against the spread of this virus. As of now, the usual practice is to carry out polymerase chain reaction (PCR) test which provides results in 24-48 hours. Hence, there exists a crucial need for rapid and immediate screening of people suspected to be infected.

Comparison of HRCT Chest and RT-PCR in Diagnosis of COVID-19.

Objective: To compare the diagnostic accuracies of HRCT chest and RT-PCR results in diagnosis of coronavirus disease (COVID-19) in a tertiary care hospital in Lahore.

Study Design: Descriptive study.

Place And Duration Of Study: Department of Radiology and Central Research Lab, Lahore General Hospital, Lahore, from April to July, 2020.

Unraveling the Way Acetaldehyde is Formed from Acetylene: A Study Based on DFT.

Acetylene hydratase (AH) of is a tungsten (W)-containing iron-sulfur enzyme that catalyzes the transformation of acetylene to acetaldehyde, the exact/true reaction mechanism of which is still in question. Scientists utilized different computational approaches to understand the reaction mechanism of acetylene hydration. Some identified it as a multistep (4-16) process that starts with the displacement of a water molecule present at the active site of AH with acetylene.

Comparison of HRCT Chest and RT-PCR in Diagnosis of COVID-19.

Objective: To compare the diagnostic accuracies of HRCT chest and RT-PCR results in diagnosis of coronavirus disease (COVID-19) in a tertiary care hospital in Lahore.

Study Design: Descriptive study.

Place And Duration Of Study: Department of Radiology and Central Research Lab, Lahore General Hospital, Lahore, from April to July, 2020.

Effect of molybdenum and tungsten on the reduction of nitrate in nitrate reductase, a DFT study.

The molybdenum and tungsten active site model complexes, derived from the protein X-ray crystal structure of the first W-containing nitrate reductase isolated from Pyrobaculum aerophilum, were computed for nitrate reduction at the COSMO-B3LYP/SDDp//B3LYP/Lanl2DZ(p) energy level of density functional theory. The molybdenum containing active site model complex (Mo-Nar) has the largest activation energy (34.4 kcal/mol) for the oxygen atom transfer from the nitrate to the metal center as compared to the tungsten containing active site model complex (W-Nar) (12.