Significant Increase in the Dipole Moment of Graphene on Functionalization: DFT Calculations and Molecular Dynamics Simulations.

The limited solubility of graphene in water can be attributed to the existence of π-π bonds connecting its layers. Functionalized graphene or graphene oxide (GO) is frequently produced in order to overcome the shortcomings of graphene. Using density functional theory (DFT) calculation, functionalized graphene with various combinations of hydroxyl, epoxy, and carboxylic functional groups were investigated computationally.

Imidazolium-Based Ionic Liquid-Assisted Silver Nanoparticles and Their Antibacterial Activity: Experimental and Density Functional Theory Studies.

The exclusive properties of ionic liquids (ILs) offer various opportunities to develop advanced materials with appreciable therapeutic applications. Imidazolium-based ILs have been frequently used as reaction media and stabilizers for the development and surface functionalization of noble metal nanoparticles (NPs). This study reports the citrate-mediated reduction of silver ions in three different ILs, that is, 1-ethyl-3-methylimidazolium methyl sulfate ([EMIM][MS]), 1-butyl-3-methylimidazolium trifluoromethanesulfonate ([BMIM][OTf]), and 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([BMIM][TFSI]).

Antimicrobial, antibiofilm, docking, DFT and molecular dynamics studies on click-derived isatin-thiosemicarbazone-1,2,3-triazoles.

In an effort to develop new antimicrobial and antibiofilm agents, we have designed and synthesized a novel class of isatin-thiosemicarbazone-1,2,3-triazoles through the CuAAC approach. All the synthesized hybrids were characterized by several spectral techniques such as FTIR, H NMR, C NMR, 2D NMR and HRMS. All the derivatives were evaluated for their antimicrobial and antibiofilm efficacy towards various microbial species.

Click synthesis, antimicrobial, DNA photocleavage and computational studies of oxindole-tethered 1-1,2,3-triazoles.

To obtain new hybrids derived from isatin and triazole. A series of oxindole-1--1,2,3-triazole hybrids () were synthesized from 3-sulfenylated -propargylated oxindoles and organic azides employing Cu(I)-catalyzed azide-alkyne cycloaddition. These compounds were evaluated for antimicrobial activity by the standard serial dilution method and DNA photocleavage activity.

Comparative assessment of 9-bromo noscapine ionic liquid and noscapine: Synthesis, in-vitro studies plus computational & biophysical evaluation with human hemoglobin.

Noscapine is a proficient anticancer drug active against wide variety of tumors including lung cancer. Over time, several noscapine analogues have been assessed to maximize the efficiency of the drug, amongst which 9-bromo noscapine remains one of the most potent analogues till date. In the present work, we have synthesized 9-bromo noscapine ionic liquid [9-Br-Nos]IBr, an active pharmaceutical ingredient based ionic liquid (API-IL) to address the existing issues of solubility and targeted drug delivery in the parent alkaloid as well as the synthesized analogues.

Exploration of DFT and TD-DFT computation to investigate the interaction between paracetamol and lithium or its compounds.

Paracetamol is a commonly used antipyretic drug and its consumption drastically was increased during the COVID-19 times as fever was one of the symptoms. The excessive usage of paracetamol could harm humans, as the unused accumulated paracetamol can involve in the reaction with many small molecules as well as can interact with several biomolecules. Lithium chloride in its hydrated form is used as an antimanic drug and a geroprotector.

A review on recent advancements on removal of harmful metal/metal ions using graphene oxide: Experimental and theoretical approaches.

Graphene oxide is a two-dimensional carbon nanomaterial and has gained huge popularity over the last decade. Because, the graphene oxide can be dispersed in water easily and it is one of the most researched two-dimensional materials in the current time. The extraordinary properties shown by graphene oxide (GO) are due to its unique chemical structure; includes various hydrophilic functional groups containing oxygen such as carboxyl, hydroxyl, carbonyl and tiny sp carbon domains surrounded by sp domains.

An understanding of coronavirus and exploring the molecular dynamics simulations to find promising candidates against the Mpro of nCoV to combat the COVID-19: A systematic review.

The first infection case of new coronavirus was reported at the end of 2019 and after then, the cases are reported in all nations across the world in a very short period. Further, the regular news of mutations in the virus has made life restricted with appropriate behavior. To date, a new strain (Omicron and its new subvariant Omicron XE) has brought fear amongst us due to a higher trajectory of increase in the number of cases.

An investigation for the interaction of gamma oryzanol with the Mpro of SARS-CoV-2 to combat COVID-19: DFT, molecular docking, ADME and molecular dynamics simulations.

COVID-19 has affected more or less every nation across the world and affected the economy very badly. Infection of this virus in human took the life of millions. We have already faced the first and the second waves of COVID-19 and recently, the nations or humanity is afraid of new strain, that is, OMICRON.

Hunting the main protease of SARS-CoV-2 by plitidepsin: Molecular docking and temperature-dependent molecular dynamics simulations.

COVID-19 has shaken all the countries across the globe and researchers are trying to find promising antiviral to cure the patients suffering from infection and can decrease the death. Even, different nations are using repurposing drugs to cure the symptoms and these repurposing drugs are hydroxychloroquine, remdesivir, and lopinavir, and recently, India has recently given the approval for the 2-deoxy-D-glucose for emergency purpose to cure the patients suffering from the COVID-19. Plitidepsin is a popular molecule and can be used in treatment of myeloma.