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Improved Binding Affinity of Omicron's Spike Protein for the Human Angiotensin-Converting Enzyme 2 Receptor Is the Key behind Its Increased Virulence

International journal of molecular sciences, 2022-03, Vol.23 (6), p.3409

2022

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Searching for target-specific and multi-targeting organics for Covid-19 in the Drugbank database with a double scoring approach

Scientific reports, 2020-11, Vol.10 (1), p.19125-19125, Article 19125

2020

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Computational investigation on Andrographis paniculata phytochemicals to evaluate their potency against SARS-CoV-2 in comparison to known antiviral compounds in drug trials

Journal of biomolecular structure & dynamics, 2021-08, Vol.39 (12), p.4415-4426

2021

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Amelioration of Amyloid‐β Induced Alzheimer's Disease by Bacopa monnieri through Modulation of Mitochondrial Dysfunction and GSK‐3β/Wnt/β‐Catenin Signaling

Molecular nutrition & food research, 2024-07, Vol.68 (13), p.e2300245-n/a

2024

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Discovery of biphenyl pyrazole scaffold for neurodegenerative diseases: A novel class of acetylcholinesterase-centered multitargeted ligands

Bioorganic & medicinal chemistry letters, 2020-09, Vol.30 (17), p.127370-127370, Article 127370

2020

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Structure-based drug designing and immunoinformatics approach for SARS-CoV-2

Science advances, 2020-07, Vol.6 (28), p.eabb8097-eabb8097

2020

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Destabilization of amyloid fibrils on interaction with MoS2-based nanomaterials

RSC advances, 2019, Vol.9 (3), p.1613-1624

2019

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Assessment of Amyloid Forming Tendency of Peptide Sequences from Amyloid Beta and Tau Proteins Using Force-Field, Semi-Empirical, and Density Functional Theory Calculations

International journal of molecular sciences, 2021-03, Vol.22 (6), p.3244

2021

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Performance of Force-Field- and Machine Learning-Based Scoring Functions in Ranking MAO-B Protein-Inhibitor Complexes in Relevance to Developing Parkinson's Therapeutics

International journal of molecular sciences, 2020-10, Vol.21 (20), p.7648

2020

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A Review on Parallel Virtual Screening Softwares for High-Performance Computers

Pharmaceuticals (Basel, Switzerland), 2022-01, Vol.15 (1), p.63

2022

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Magnetic and Thermoelectric Properties of Mn2CoGe and Mn2CoSb

Journal of superconductivity and novel magnetism, 2024-07, Vol.37 (5-7), p.1199-1205

2024

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Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones

Molecules (Basel, Switzerland), 2017-09, Vol.22 (10), p.1643

2017

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Synthesis and Characterization of Polystyrene (PS)/Modified Ni‐Al LDH Nanocomposite: Role of Composition, Modifier and Synthesis Route of Layered Double Hydroxides (LDH)

Macromolecular symposia., 2018-12, Vol.382 (1), p.n/a

2018

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Novel waste-derived biochar from biomass gasification effluent: preparation, characterization, cost estimation, and application in polycyclic aromatic hydrocarbon biodegradation and lipid accumulation by Rhodococcus opacus

Environmental science and pollution research international, 2019-08, Vol.26 (24), p.25154-25166

2019

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Optimization of N‑Substituted Oseltamivir Derivatives as Potent Inhibitors of Group‑1 and -2 Influenza A Neuraminidases, Including a Drug-Resistant Variant

Journal of medicinal chemistry, 2018-07, Vol.61 (14), p.6379-6397

2018

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Recent trends in computational tools and data-driven modeling for advanced materials

Materials advances, 2022-05, Vol.3 (1), p.469-487

2022

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Structure-Based Optimization of N‑Substituted Oseltamivir Derivatives as Potent Anti-Influenza A Virus Agents with Significantly Improved Potency against Oseltamivir-Resistant N1-H274Y Variant

Journal of medicinal chemistry, 2018-11, Vol.61 (22), p.9976-9999

2018

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deepGraphh: AI-driven web service for graph-based quantitative structure–activity relationship analysis

Briefings in bioinformatics, 2022-09, Vol.23 (5)

2022

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Naphthalene Monoimide Derivative Ameliorates Amyloid Burden and Cognitive Decline in a Transgenic Mouse Model of Alzheimer's Disease

Advanced therapeutics, 2021-04, Vol.4 (4), p.n/a

2021

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Unlocking The Mysteries of DNA Adducts with Artificial Intelligence

Chembiochem : a European journal of chemical biology, 2024-01, Vol.25 (1), p.e202300577-n/a

2024

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Applying polypharmacology approach for drug repurposing for SARS-CoV2

Journal of chemical sciences (Bangalore, India), 2022, Vol.134 (2), p.57-57, Article 57

2022

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Sustainable chemical preventive models in COVID-19: Understanding, innovation, adaptations, and impact

Journal of the Indian Chemical Society, 2021-10, Vol.98 (10), p.100164-100164, Article 100164

2021

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Modeling solvatochromism of Nile red in water

International journal of quantum chemistry, 2011-06, Vol.111 (7-8), p.1521-1530

2011

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Effect of Alzheimer Familial Chromosomal Mutations on the Amyloid Fibril Interaction with Different PET Tracers: Insight from Molecular Modeling Studies

ACS chemical neuroscience, 2017-12, Vol.8 (12), p.2655-2666

2017

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Breaking Down the Parallel Performance of GROMACS, a High-Performance Molecular Dynamics Software

Parallel Processing and Applied Mathematics, p.333-345

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Improved Binding Affinity of Omicron's Spike Protein for the Human Angiotensin-Converting Enzyme 2 Receptor Is the Key behind Its Increased Virulence

Searching for target-specific and multi-targeting organics for Covid-19 in the Drugbank database with a double scoring approach

Computational investigation on Andrographis paniculata phytochemicals to evaluate their potency against SARS-CoV-2 in comparison to known antiviral compounds in drug trials

Amelioration of Amyloid‐β Induced Alzheimer's Disease by Bacopa monnieri through Modulation of Mitochondrial Dysfunction and GSK‐3β/Wnt/β‐Catenin Signaling

Discovery of biphenyl pyrazole scaffold for neurodegenerative diseases: A novel class of acetylcholinesterase-centered multitargeted ligands

Structure-based drug designing and immunoinformatics approach for SARS-CoV-2

Destabilization of amyloid fibrils on interaction with MoS2-based nanomaterials

Assessment of Amyloid Forming Tendency of Peptide Sequences from Amyloid Beta and Tau Proteins Using Force-Field, Semi-Empirical, and Density Functional Theory Calculations

Performance of Force-Field- and Machine Learning-Based Scoring Functions in Ranking MAO-B Protein-Inhibitor Complexes in Relevance to Developing Parkinson's Therapeutics

A Review on Parallel Virtual Screening Softwares for High-Performance Computers

Magnetic and Thermoelectric Properties of Mn2CoGe and Mn2CoSb

Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones

Synthesis and Characterization of Polystyrene (PS)/Modified Ni‐Al LDH Nanocomposite: Role of Composition, Modifier and Synthesis Route of Layered Double Hydroxides (LDH)

Novel waste-derived biochar from biomass gasification effluent: preparation, characterization, cost estimation, and application in polycyclic aromatic hydrocarbon biodegradation and lipid accumulation by Rhodococcus opacus

Optimization of N‑Substituted Oseltamivir Derivatives as Potent Inhibitors of Group‑1 and -2 Influenza A Neuraminidases, Including a Drug-Resistant Variant

Recent trends in computational tools and data-driven modeling for advanced materials

Structure-Based Optimization of N‑Substituted Oseltamivir Derivatives as Potent Anti-Influenza A Virus Agents with Significantly Improved Potency against Oseltamivir-Resistant N1-H274Y Variant

deepGraphh: AI-driven web service for graph-based quantitative structure–activity relationship analysis

Naphthalene Monoimide Derivative Ameliorates Amyloid Burden and Cognitive Decline in a Transgenic Mouse Model of Alzheimer's Disease

Unlocking The Mysteries of DNA Adducts with Artificial Intelligence

Applying polypharmacology approach for drug repurposing for SARS-CoV2

Sustainable chemical preventive models in COVID-19: Understanding, innovation, adaptations, and impact

Modeling solvatochromism of Nile red in water

Effect of Alzheimer Familial Chromosomal Mutations on the Amyloid Fibril Interaction with Different PET Tracers: Insight from Molecular Modeling Studies

Breaking Down the Parallel Performance of GROMACS, a High-Performance Molecular Dynamics Software

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