Shivananda Kandagalla

Ural, CHE 454080, Russian Federation

Last Updated: 09/26/2026

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Found 18 publications

Machine learning-based prediction of bioactivity in HIV-1 protease: insights from electron density analysis.

Machine learning-based prediction of bioactivity in HIV-1 protease: insights from electron density analysis.

Journal: Future medicinal chemistry

Published: November 13, 2024

Structural Modifications Introduced by NS2B Cofactor Binding to the NS3 Protease of the Kyasanur Forest Disease Virus.

Structural Modifications Introduced by NS2B Cofactor Binding to the NS3 Protease of the Kyasanur Forest Disease Virus.

Journal: International journal of molecular sciences

Published: May 31, 2023

AlteQ: a new complementarity principle-centered method for the evaluation of docking poses.

AlteQ: a new complementarity principle-centered method for the evaluation of docking poses.

Journal: Journal of biomolecular structure & dynamics

Published: January 11, 2023

Development of machine learning models based on molecular fingerprints for selection of small molecule inhibitors against JAK2 protein.

Development of machine learning models based on molecular fingerprints for selection of small molecule inhibitors against JAK2 protein.

Journal: Journal of computational chemistry

Published: October 28, 2022

Novel Insights into the Bioactive Metabolites of Macrocybe gigantea (Agaricomycetes), Using Gas Chromatography-Mass Spectrometry Combined with Chemoinformatic Approaches.

Novel Insights into the Bioactive Metabolites of Macrocybe gigantea (Agaricomycetes), Using Gas Chromatography-Mass Spectrometry Combined with Chemoinformatic Approaches.

Journal: International journal of medicinal mushrooms

Published: April 25, 2022

A systems biology investigation of curcumin potency against TGF-β-induced EMT signaling in lung cancer.

A systems biology investigation of curcumin potency against TGF-β-induced EMT signaling in lung cancer.

Journal: 3 Biotech

Published: March 04, 2022

Anti-neoplastic pharmacophore benzophenone-1 coumarin (BP-1C) targets JAK2 to induce apoptosis in lung cancer.

Anti-neoplastic pharmacophore benzophenone-1 coumarin (BP-1C) targets JAK2 to induce apoptosis in lung cancer.

Journal: Apoptosis : an international journal on programmed cell death

Published: November 07, 2021

Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking.

Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking.

Journal: Journal of biomolecular structure & dynamics

Published: October 18, 2021

Proposition of a new allosteric binding site for potential SARS-CoV-2 3CL protease inhibitors by utilizing molecular dynamics simulations and ensemble docking.

Proposition of a new allosteric binding site for potential SARS-CoV-2 3CL protease inhibitors by utilizing molecular dynamics simulations and ensemble docking.

Journal: Journal of biomolecular structure & dynamics

Published: May 21, 2021

Complementarity principle in terms of electron density for the study of EGFR complexes.

Complementarity principle in terms of electron density for the study of EGFR complexes.

Journal: Future medicinal chemistry

Published: April 13, 2021

Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database.

Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database.

Journal: Future medicinal chemistry

Published: January 08, 2021

Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors.

Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors.

Journal: Journal of molecular graphics & modelling

Published: June 10, 2020

Showing 1-12 of 18

Last Updated: 09/26/2026