Publications by authors named "Amit Kumar Halder"

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Membrane-disrupting antibacterial activity of Artocarpus lacucha bark extract: a mechanistic study through experimental and computational approaches.
Tanmoy Banerjee, Arnab Sarkar, Rajdeep Saha, Shuvam Sar, Akash De, Amit Kumar Halder

J Ethnopharmacol· February 2026

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Multi-scale in-silico modelling to unveil structural requirements for DNA-PK inhibitors as radiosensitizers and MolSHAP based design of novel ligands.
Soumya Mitra, Rakesh Kumar Dolai, Nilanjan Ghosh, Subhash C Mandal, Amit Kumar Halder

J Comput Aided Mol Des· December 2025

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Structural insights into the interactions of repositioning and known drugs for Alzheimer's disease with hen egg white lysozyme by MM-GBSA.
Amit Kumar Halder, Puja Mishra, Souvik Basak, Debjani Roy, Anurag Das

J Biomol Struct Dyn· June 2025

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Toxicological evaluation of Artocarpus lacucha ethyl acetate extract: in vitro and in vivo assessment.
Tanmoy Banerjee, Arnab Sarkar, Akash De, Shuvam Sar, Avishek Mandal, Amit Kumar Halder

J Ethnopharmacol· May 2025

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Structural insights into molecular and cellular level FXR binding potentials of GW4064 and LY2562175 hybrids by multi in silico modelling analyses.
Tanmoy Banerjee, Soumya Mitra, Shuvam Sar, Amit Kumar Halder, Parthasarathi Panda

J Mol Model· March 2025

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Unveiling structural determinants for FXR antagonism in 1,3,4-trisubstituted-Pyrazol amide derivatives: A multi-scale in silico modelling approach.
Soumya Mitra, Amit Kumar Halder, Arup Koley, Nilanjan Ghosh, Parthasarathi Panda

Comput Biol Med· September 2024

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Bioprotective Role of Phytocompounds Against the Pathogenesis of Non-alcoholic Fatty Liver Disease to Non-alcoholic Steatohepatitis: Unravelling Underlying Molecular Mechanisms.
Tanmoy Banerjee, Arnab Sarkar, Sk Zeeshan Ali, Rudranil Bhowmik, Sanmoy Karmakar, Amit Kumar Halder

Planta Med· August 2024

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Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction.
Ismail Mondal, Amit Kumar Halder, Nirupam Pattanayak, Sudip Kumar Mandal, Maria Natalia D S Cordeiro

Pharmaceuticals (Basel)· February 2024

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Finding structural requirements of structurally diverse α-glucosidase and α-amylase inhibitors through validated and predictive 2D-QSAR and 3D-QSAR analyses.
Soumya Mitra, Subhadas Chatterjee, Shobhan Bose, Parthasarathi Panda, Souvik Basak, Amit Kumar Halder

J Mol Graph Model· January 2024

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Predicting the ecotoxicity of endocrine disruptive chemicals: Multitasking in silico approaches towards global models.
Amit Kumar Halder, Ana S Moura, M Natalia D S Cordeiro

Sci Total Environ· September 2023

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In Silico Modeling and Structural Analysis of Soluble Epoxide Hydrolase Inhibitors for Enhanced Therapeutic Design.
Shuvam Sar, Soumya Mitra, Parthasarathi Panda, Subhash C Mandal, Nilanjan Ghosh, Amit Kumar Halder

Molecules· August 2023

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Designing multi-target drugs for the treatment of major depressive disorder.
Amit Kumar Halder, Soumya Mitra, Maria Natalia D S Cordeiro

Expert Opin Drug Discov· June 2023

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Multi-model in silico characterization of 3-benzamidobenzoic acid derivatives as partial agonists of Farnesoid X receptor in the management of NAFLD.
Soumya Mitra, Amit Kumar Halder, Nilanjan Ghosh, Subhash C Mandal, M Natália D S Cordeiro

Comput Biol Med· May 2023

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characterization of aryl benzoyl hydrazide derivatives as potential inhibitors of RdRp enzyme of H5N1 influenza virus.
Abhishek Ghosh, Parthasarathi Panda, Amit Kumar Halder, Maria Natalia D S Cordeiro

Front Pharmacol· September 2022

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Potential of histone deacetylase inhibitors in the control and regulation of prostate, breast and ovarian cancer.
Siddhartha Das Pramanik, Amit Kumar Halder, Ushmita Mukherjee, Dharmendra Kumar, Yadu Nandan Dey

Front Chem· August 2022

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Predicting the Surface Tension of Deep Eutectic Solvents: A Step Forward in the Use of Greener Solvents.
Amit Kumar Halder, Reza Haghbakhsh, Iuliia V Voroshylova, Ana Rita C Duarte, Maria Natalia D S Cordeiro

Molecules· July 2022

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Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next?
Amit Kumar Halder, Ana S Moura, Maria Natália D S Cordeiro

Int J Mol Sci· April 2022

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First multi-target QSAR model for predicting the cytotoxicity of acrylic acid-based dental monomers.
Amit Kumar Halder, António H S Delgado, M Natália D S Cordeiro

Dent Mater· February 2022

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Synthesis, anticancer activity, SAR and binding mode of interaction studies of substituted pentanoic acids: part II.
Sanchita Datta, Amit Kumar Halder, Nilanjan Adhikari, Sk Abdul Amin, Sanjib Das

Future Med Chem· January 2022

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Multi-Target In Silico Prediction of Inhibitors for Mitogen-Activated Protein Kinase-Interacting Kinases.
Amit Kumar Halder, M Natália D S Cordeiro

Biomolecules· November 2021

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Density of Deep Eutectic Solvents: The Path Forward Cheminformatics-Driven Reliable Predictions for Mixtures.
Amit Kumar Halder, Reza Haghbakhsh, Iuliia V Voroshylova, Ana Rita C Duarte, M Natalia D S Cordeiro

Molecules· September 2021

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QSAR-Co-X: an open source toolkit for multitarget QSAR modelling.
Amit Kumar Halder, M Natália Dias Soeiro Cordeiro

J Cheminform· April 2021

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AKT Inhibitors: The Road Ahead to Computational Modeling-Guided Discovery.
Amit Kumar Halder, M Natália D S Cordeiro

Int J Mol Sci· April 2021

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A unified in silico model based on perturbation theory for assessing the genotoxicity of metal oxide nanoparticles.
Amit Kumar Halder, André Melo, M Natália D S Cordeiro

Chemosphere· April 2020

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Multi-Target Chemometric Modelling, Fragment Analysis and Virtual Screening with ERK Inhibitors as Potential Anticancer Agents.
Amit Kumar Halder, Amal Kanta Giri, Maria Natália Dias Soeiro Cordeiro

Molecules· October 2019

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