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In-silico investigation of 4-nitro-N-1H-pyrazol-3-ylbenzamide towards its potential use against SARS-CoV-2: a DFT, molecular docking and molecular dynamics study

Journal of biomolecular structure & dynamics, 2023-09, p.1-21

2023

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Structural, computational and in silico studies of 4-bromo-3-flurobenzonitrile as anti-Alzheimer and anti-Parkinson agents

Journal of biomolecular structure & dynamics, 2024-06, Vol.42 (9), p.4619-4643

2024

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Investigation of the crystal structure, supramolecular architecture and in-silico myelofibrosis inhibition of a triazole derivative: a structural and theoretical approach

Journal of molecular structure, 2023-09, Vol.1288, p.135770, Article 135770

2023

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Synthesis, characterisation, biological and theoretical studies of novel pyridine derivatives

Molecular physics, 2022-07, Vol.120 (13)

2022

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Perusal on the role of DMF solvent and hydrogen bonding in the formation of 1D polymeric chains in mixed ligand Ni(II) complex as an anticancer agent: a computational approach

Journal of biomolecular structure & dynamics, 2023-12, p.1-19

2023

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Study of the crystal structure, H-bonding and noncovalent interactions of novel cocrystal by systematic computational search approach

Journal of molecular structure, 2022-03, Vol.1251, p.131936, Article 131936

2022

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Synthesis, structural and exploration of non-covalent interactions of the palladium complex with the crystalline water molecule: A comprehensive quantum chemical approach

Journal of molecular structure, 2023-02, Vol.1274, p.134419, Article 134419

2023

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Structural and theoretical insights towards the understanding of the effect on the conformation of ligand by complexation process

Journal of molecular structure, 2023-03, Vol.1276, p.134759, Article 134759

2023

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Schiff base derived from 2-hydroxy napthaldehyde as anti-corrosive for mild steel in acid media: experimental investigation and theoretical modelling

Molecular physics, 2024-08

2024

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Structural elucidation and in-silico evaluation of 1,2,4-triazole derivative as potent Omicron variant of SARS-CoV-2 spike protein inhibitor with pharmacokinetics ADMET and drug-likeness predictions

Journal of molecular structure, 2024-02, Vol.1297, p.136976, Article 136976

2024

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Synthesis, biological evaluation of novel pyridine derivative as antibacterial agent: DFT, molecular docking and ADMET studies

Journal of molecular structure, 2024-12, Vol.1318, p.139367, Article 139367

2024

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Synthesis of novel chromeno-tethered imidazolone scaffold through one pot sequential multicomponent reaction mediated cyclization: A structural, computational and in silico investigation

Journal of molecular structure, 2025-01, Vol.1320, p.139728, Article 139728

2025

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Synthesis, crystal structure and thermal investigation of molecular salts of (R)-1-phenylethanamine combined with quantum chemical studies

Journal of molecular structure, 2023-01, Vol.1272, p.134097, Article 134097

2023

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New thioether-hydrazide based ONS donor Schiff base and its Pd(II) complex: Synthesis, crystal structure, thermal analysis, hirshfeld surface analysis, quantum chemical studies and molecular docking

Journal of molecular structure, 2023-06, Vol.1281, p.135041, Article 135041

2023

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Synthesis and characterization of Zinc(II) complex with ONO donor type new phenylpropanehydrazide based ligand: Crystal structure, Hirshfeld surface analysis, DFT, energy frameworks and molecular docking

Journal of molecular structure, 2022-05, Vol.1255, p.132429, Article 132429

2022

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A novel pyrazole derivative as COVID-19 main protease inhibitor: Synthesis, quantum computational studies, pharmacokinetic properties, drug likeness, molecular docking and dynamics simulation; a CADD approach

Chemical physics impact, 2024-06, Vol.8, p.100475, Article 100475

2024

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Detecting Deepfakes Using Deep Learning

2021 International Conference on Recent Trends on Electronics, Information, Communication & Technology (RTEICT), 2021, p.651-654

2021

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Multicomponent synthesis, structural and molecular dynamics simulation studies of a novel spirooxindole derivative

Chemical physics impact, 2024-06, Vol.8, p.100467, Article 100467

2024

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Novel quinoline-4-carboxamide derivatives potentiates apoptosis by targeting PDK1 to overcome chemo-resistance in colorectal cancer: Theoretical and experimental results

Heliyon, 2024-10, Vol.10 (19), p.e38105, Article e38105

2024

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A Brief Study on Aquaponics: An Innovative Farming Technology

Indian journal of science and technology, 2019-12, Vol.12 (48), p.1-5

2019

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EYE OF TIGER SIGN IN HALLERVORDEN SPATZ DISEASE (PANTOTHENATE KINASE II ASSOCIATED NEURODEGENERATION - PKAN): A RARE CASE REPORT

Journal of evolution of medical and dental sciences, 2013-12, Vol.2 (50), p.9641-9644

2013

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Recent Development of AI and IoT in the field of Agriculture Industries: A Review

Soft Computing: Theories and Applications, 2020, Vol.1154, p.793-798

2020

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Long-term Outcomes After Percutaneous Patent Foramen Ovale Closure

The American journal of the medical sciences, 2013-09, Vol.346 (3), p.181-186

2013

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Exploration of crystal structure, supramolecular organization, and computational studies of a novel pyrazole derivative: A structural and theoretical perspectives

Journal of molecular structure, Article 140265

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Synthesis of ethylenediamine modified chitosan and evaluation for removal of divalent metal ions

Carbohydrate polymers, 2013-09, Vol.97 (2), p.530-536

2013

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In-silico investigation of 4-nitro-N-1H-pyrazol-3-ylbenzamide towards its potential use against SARS-CoV-2: a DFT, molecular docking and molecular dynamics study

Structural, computational and in silico studies of 4-bromo-3-flurobenzonitrile as anti-Alzheimer and anti-Parkinson agents

Investigation of the crystal structure, supramolecular architecture and in-silico myelofibrosis inhibition of a triazole derivative: a structural and theoretical approach

Synthesis, characterisation, biological and theoretical studies of novel pyridine derivatives

Perusal on the role of DMF solvent and hydrogen bonding in the formation of 1D polymeric chains in mixed ligand Ni(II) complex as an anticancer agent: a computational approach

Study of the crystal structure, H-bonding and noncovalent interactions of novel cocrystal by systematic computational search approach

Synthesis, structural and exploration of non-covalent interactions of the palladium complex with the crystalline water molecule: A comprehensive quantum chemical approach

Structural and theoretical insights towards the understanding of the effect on the conformation of ligand by complexation process

Schiff base derived from 2-hydroxy napthaldehyde as anti-corrosive for mild steel in acid media: experimental investigation and theoretical modelling

Structural elucidation and in-silico evaluation of 1,2,4-triazole derivative as potent Omicron variant of SARS-CoV-2 spike protein inhibitor with pharmacokinetics ADMET and drug-likeness predictions

Synthesis, biological evaluation of novel pyridine derivative as antibacterial agent: DFT, molecular docking and ADMET studies

Synthesis of novel chromeno-tethered imidazolone scaffold through one pot sequential multicomponent reaction mediated cyclization: A structural, computational and in silico investigation

Synthesis, crystal structure and thermal investigation of molecular salts of (R)-1-phenylethanamine combined with quantum chemical studies

New thioether-hydrazide based ONS donor Schiff base and its Pd(II) complex: Synthesis, crystal structure, thermal analysis, hirshfeld surface analysis, quantum chemical studies and molecular docking

Synthesis and characterization of Zinc(II) complex with ONO donor type new phenylpropanehydrazide based ligand: Crystal structure, Hirshfeld surface analysis, DFT, energy frameworks and molecular docking

A novel pyrazole derivative as COVID-19 main protease inhibitor: Synthesis, quantum computational studies, pharmacokinetic properties, drug likeness, molecular docking and dynamics simulation; a CADD approach

Detecting Deepfakes Using Deep Learning

Multicomponent synthesis, structural and molecular dynamics simulation studies of a novel spirooxindole derivative

Novel quinoline-4-carboxamide derivatives potentiates apoptosis by targeting PDK1 to overcome chemo-resistance in colorectal cancer: Theoretical and experimental results

A Brief Study on Aquaponics: An Innovative Farming Technology

EYE OF TIGER SIGN IN HALLERVORDEN SPATZ DISEASE (PANTOTHENATE KINASE II ASSOCIATED NEURODEGENERATION - PKAN): A RARE CASE REPORT

Recent Development of AI and IoT in the field of Agriculture Industries: A Review

Long-term Outcomes After Percutaneous Patent Foramen Ovale Closure

Exploration of crystal structure, supramolecular organization, and computational studies of a novel pyrazole derivative: A structural and theoretical perspectives

Synthesis of ethylenediamine modified chitosan and evaluation for removal of divalent metal ions

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