Jagadish Singh

Bilaspur, HP, India

Last Updated: 09/26/2026

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Found 26 publications

Acetylcholinesterase inhibitory activity of phthalimide derivatives as anti-alzheimer agents: QSAR, ARKA, Hybrid ARKA-RASAR, virtual screening, molecular docking and ADMET studies.

Acetylcholinesterase inhibitory activity of phthalimide derivatives as anti-alzheimer agents: QSAR, ARKA, Hybrid ARKA-RASAR, virtual screening, molecular docking and ADMET studies.

Journal: Molecular diversity

Published: March 30, 2026

Structural insights into TNF-α inhibition by bioactive compounds found in plants of North East India: in vitro validation and in silico investigations using QSAR, molecular docking, and dynamics simulations.

Structural insights into TNF-α inhibition by bioactive compounds found in plants of North East India: in vitro validation and in silico investigations using QSAR, molecular docking, and dynamics simulations.

Journal: Molecular diversity

Published: January 31, 2026

A comprehensive review on azole-based hydroxamic acid analogs as histone deacetylases (HDACs) inhibitors.

A comprehensive review on azole-based hydroxamic acid analogs as histone deacetylases (HDACs) inhibitors.

Journal: Future medicinal chemistry

Published: December 22, 2025

Soil degradation toxicity potential (DT50) of VPs followed by biodegradability and leaching: Exploration of possible aquatic and terrestrial component toxicity through QSAR, q-RASAR, and comprehensive screening.

Soil degradation toxicity potential (DT50) of VPs followed by biodegradability and leaching: Exploration of possible aquatic and terrestrial component toxicity through QSAR, q-RASAR, and comprehensive screening.

Journal: Environmental science and pollution research international

Published: November 06, 2025

Therapeutic potential of Oxalis corniculata in circumventing Alzheimer's disease through in vitro and in silico investigations.

Therapeutic potential of Oxalis corniculata in circumventing Alzheimer's disease through in vitro and in silico investigations.

Journal: Journal of ethnopharmacology

Published: June 26, 2025

Rhodamine and functionalised azobenzene condensed fluorescent turn on novel receptor for the selective and sensitive detection of Hg2+: a combined experimental and theoretical study.

Rhodamine and functionalised azobenzene condensed fluorescent turn on novel receptor for the selective and sensitive detection of Hg2+: a combined experimental and theoretical study.

Journal: RSC advances

Published: June 01, 2025

1,3,4-Thiadiazole Derivatives as VEGFR-2 Inhibitors and Its Molecular Insight for Cancer Therapy.

1,3,4-Thiadiazole Derivatives as VEGFR-2 Inhibitors and Its Molecular Insight for Cancer Therapy.

Journal: Chemistry & biodiversity

Published: April 25, 2025

Discovery of newer 1,3,4-Oxadiazole clubbed Isoindoline-1,3-dione derivatives as potential anticancer agents: Design, machine learning, synthesis, molecular docking, ADMET, DFT and MD simulation.

Discovery of newer 1,3,4-Oxadiazole clubbed Isoindoline-1,3-dione derivatives as potential anticancer agents: Design, machine learning, synthesis, molecular docking, ADMET, DFT and MD simulation.

Journal: Computational biology and chemistry

Published: February 12, 2025

Multilayered screening for multi-targeted anti-Alzheimer's and anti-Parkinson's agents through structure-based pharmacophore modelling, MCDM, docking, molecular dynamics and DFT: a case study of HDAC4 inhibitors.

Multilayered screening for multi-targeted anti-Alzheimer's and anti-Parkinson's agents through structure-based pharmacophore modelling, MCDM, docking, molecular dynamics and DFT: a case study of HDAC4 inhibitors.

Journal: In silico pharmacology

Published: November 29, 2024

Exploring QSTR and q-RASTR modeling of agrochemical toxicity on cabbage for environmental safety and human health.

Exploring QSTR and q-RASTR modeling of agrochemical toxicity on cabbage for environmental safety and human health.

Journal: Environmental science and pollution research international

Published: October 04, 2024

First report on exploration of structural features of natural compounds (NPACT database) for anti-breast cancer activity (MCF-7): QSAR-based virtual screening, molecular docking, ADMET, MD simulation, and DFT studies.

First report on exploration of structural features of natural compounds (NPACT database) for anti-breast cancer activity (MCF-7): QSAR-based virtual screening, molecular docking, ADMET, MD simulation, and DFT studies.

Journal: In silico pharmacology

Published: August 02, 2024

Unveiling the interspecies correlation and sensitivity factor analysis of rat and mouse acute oral toxicity of antimicrobial agents: first QSTR and QTTR Modeling report.

Unveiling the interspecies correlation and sensitivity factor analysis of rat and mouse acute oral toxicity of antimicrobial agents: first QSTR and QTTR Modeling report.

Journal: Toxicology research

Published: July 17, 2024

Showing 1-12 of 26

Last Updated: 09/26/2026