AK
0000-0001-6219-9842 About
Inorganic Chemistry/Computational Chemistry
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Publications (44)
- Impact of functional group positioning in the anion of ionic liquids on aqueous solubility: a study through DFT calculations Save
- Investigate the significance of DES to enhance the solubility of noscapine: DFT calculations, MD simulations, and experimental approach Save
- Study the solubility of pharmaceutical ingredients and their eutectic mixtures: An in-depth density functional theory and molecular dynamics simulations approaches Save
- Adsorption of pesticides using graphene oxide through computational and experimental approach Save
- An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine Save
- Exploring the Molecular Interactions between Acyclovir and Hormones: Insights from Density Functional Theory Calculations Save
- In silico study of remdesivir with and without ionic liquids having different cations using DFT calculations and molecular docking Save
- 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 Save
- In Silico Evaluation of Binding of 2-Deoxy-D-Glucose with Mpro of nCoV to Combat COVID-19 Save
- An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking Save
- 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 Save
- DFT and docking studies of designed conjugates of noscapines & repurposing drugs: promising inhibitors of main protease of SARS-CoV-2 and falcipan-2 Save
- Designed thiazolidines: an arsenal for the inhibition of nsP3 of CHIKV using molecular docking and MD simulations Save
- Eutectic Mixtures to Enhance the Solubility of Active Pharmaceutical Ingredients: Density Functional Theory and Infrared Spectroscopy Approaches Save
- In Silico Evaluation of Binding of 2-Deoxy-D-Glucose with Mpro of nCoV to Combat COVID-19 Save
- In silico study of remdesivir with and without ionic liquids having different cations using DFT calculations and molecular docking Save
- Investigate oxoazolidine-2, 4-dione based eutectic mixture via DFT calculations and SAR Save
- Mono-Phosphine Metal-Organic Framework-Supported Cobalt Catalyst for Efficient Borylation Reactions Save
- Stereospecific N-acylation of indoles and corresponding microwave mediated synthesis of pyrazinoindoles using hexafluoroisopropanol Save
- Temperature dependent DFT studies to understand the physiochemical interaction of lithium chloride cluster ions in presence of syringic acid Save