Supratik Kar

Kean University · School of Natural Sciences

The power conversion efficiency (PCE) of pure polymer solar cells (PSCs) remains low, although significantly higher values could be achieved by using PSCs as carrier donors in conjunction with composite fullerene derivative (FD) acceptors. Significant resources, however, are required to experimentally develop and screen FDs that may serve as effici...

As experimental evaluation of the safety of nanoparticles (NPs) is expensive and time-consuming, computational approaches have been found to be an efficient alternative for predicting the potential toxicity of new NPs before mass production. In this background, we have developed here a regression based nano quantitative structure-activity relations...

Classification and regression based quantitative structure-toxicity relationship (QSTR) as well as toxicophore models were developed for the first time on basal cytotoxicity data (in vitro 3T3 neutral red uptake data) of a diverse series of chemicals (including drugs and environmental pollutants) collected from the ACuteTox database (http://www.acu...

Introduction: Phytochemicals have been the single most prolific source of leads for the development of new drug entities from the dawn of the drug discovery. They cover a wide range of therapeutic indications with a great diversity of chemical structures. The research fraternity still believes in exploring the phytochemicals for new drug discovery...

Quantitative structure-property relationship (QSPR) models used for prediction of property of untested chemicals can be utilized for prioritization plan of synthesis and experimental testing of new compounds. Validation of QSPR models plays a crucial role for judgment of the reliability of predictions of such models. In the QSPR literature, serious...

Per- and polyfluoroalkyl substances (PFAS) are synthetic chemicals in widespread use that have been shown to be toxic to wildlife and humans. Human serum albumin (HSA) is a known transport protein that binds PFAS at various sites, leading to bioaccumulation and long-term toxicity. In silico tools like quantitative structure-activity relationship (Q...

Computational drug design and discovery have taken center stage attention during the time of COVID-19. The science community acknowledges the importance of ligand-based drug design (LBDD) and structure-based drug design (SBDD) to nullify the problem associated with a typical drug discovery process. In the modern era, a complement between experiment...

Nipah Virus (NiV) is a single-stranded, negative-sense, highly lethal RNA virus. Even though NiV has close to 70-80% of mortality in India and Bangladesh, still there is no available US FDA-approved drug or vaccine. NiV attachment glycoprotein (NiV-G) is critical for NiV to invade the human cell where ephrinB2 which is a crucial membrane-bound liga...

QSAR modeling of diverse physicochemical and biochemical properties of organic chemicals and nanomaterials utilizing the simplified molecular-input line-entry system (SMILES) and quasi-SMILES representation is quite a popular approach nowadays. Along with the SMILES, the quasi-SMILES approach offers the likelihood to identify and weigh the statisti...

Cancer is one of the life-threatening diseases and the second leading cause of death in the world. The estrogen receptor can be considered as one of the significant drug targets for cancer. A large number of clinically used anticancer drugs were identified from phytochemicals. Multiple literatures suggested that extracts of Datura sp. significantly...

Nipah virus (NiV) is a high-lethality RNA virus from the family of Paramyxoviridae and genus Henipavirus, classified under Biosafety Level-4 (BSL-4) pathogen due to the severity of pathogenicity and lack of medications and vaccines. Direct contacts or the body fluids of infected animals are the major factor of transmission of NiV. As it is not an a...

The availability of experimental nanotoxicity data is in general limited which warrants both the use of in silico methods for data gap filling and exploring novel methods for effective modeling. Read-Across Structure-Activity Relationship (RASAR) is an emerging cheminformatic approach that combines the usefulness of a QSAR model and similarity-base...

To fight COVID-19 with uncountable medications and bioproducts throughout the world has taken us to another challenge of ecotoxicity. The indiscriminate usage followed by improper disposal of unused antibacterials, antivirals, antimalarials, immunomodulators, angiotensin II receptor blockers, corticosteroids, anthelmintics, anticoagulants etc. can...

Read-Across Structure-Activity Relationship (RASAR) is an emerging cheminformatic approach that combines the usefulness of a QSAR model and similarity-based Read-Across predictions. In this work, we have generated a simple, interpretable, and transferable quantitative-RASAR (q-RASAR) model which can efficiently predict the cytotoxicity of TiO2-base...

Metal oxide nanoparticles (MONPs) are commonly found in the aquatic and terrestrial systems as chemical mixtures. Assessment of cytotoxicity associated with single and combination of MONPs can truly identify the concerned environmental risk. Thus, using Escherichia coli as a test model, in vitro cytotoxicity of 6 single MONPs, 15 binary and 20 tert...

Endocrine Disruptor Chemicals are synthetic or natural molecules in the environment that promote adverse modifications of endogenous hormone regulation in humans and/or in animals. In the present research, we have applied two-dimensional quantitative structure-activity relationship (2D-QSAR) modeling to analyze the structural features of these chem...

The worldwide burden of coronavirus disease 2019 (COVID-19) is still unremittingly prevailing, with more than 440 million infections and over 5.9 million deaths documented so far since the SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) pandemic. The non-availability of treatment further aggravates the scenario, thereby demanding the e...

Endocrine Disruptor Chemicals are synthetic or natural molecules in the environment that promote adverse modifications of endogenous hormone regulation in humans and/or in animals. In the present research, we have applied two-dimensional quantitative structure-activity relationship (2D-QSAR) modeling to analyze the structural features of these chem...

The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) outbreak is posing a serious public health threat worldwide in the form of COVD-19. Herein, we have performed two-dimensional quantitative structure-activity relationship (2D-QSAR) and three-dimensional pharmacophore modelling analysis employing inhibitors of 3-chymotrypsin-like prote...

The reliability of any quantitative structure–activity relationship (QSAR) model depends on multiple aspects such as the accuracy of the input dataset, selection of significant descriptors, the appropriate splitting process of the dataset, statistical tools used, and most notably on the measures of validation. Validation, the most crucial step in Q...

Implication of computational techniques and in silico tools promote not only reduction of animal experimentations but also save time and money followed by rational designing of drugs as well as controlled synthesis of those "Hits" which show drug-likeness and possess suitable absorption, distribution, metabolism, excretion, and toxicity (ADMET) pro...

There are various paths of interactions of combination of two or more chemicals with biological systems. The response of chemicals in a mixture can be predicted employing the perceptions of concentration or dose addition for chemicals with identical MODE of action (MOA) and/or common target of effect. While response addition can be considered for c...

The environmental risk assessment necessitates the prediction of probable chronic effects of pollutants like industrial chemicals, pharmaceuticals, and personal care products (PPCPs), and agrochemicals in aquatic species from the acute toxicity data. The aquatic environment covers three fourth of the total earth surface which makes it one of the mo...

Although polymers have been regarded to be of low environmental concern due to their high molecular weight which inhibits movement across biological membranes, they are currently receiving increasing attention regarding their environmental safety, and their reduced regulatory requirements are expected to be revised in the coming years. The experime...

Frequent testing of the entire population would help to identify individuals with active COVID-19 and allow us to identify concealed carriers. Molecular tests, antigen tests, and antibody tests are being widely used to confirm COVID-19 in the population. Molecular tests such as the real-time reverse transcription-polymerase chain reaction (rRT-PCR)...

Dye-sensitized solar cells (DSSCs) represent a promising third-generation photovoltaic technology due to their ease in fabrication, low cost, ability to operate in diffused light, flexibility, and being lightweight. Organic dye-sensitizers are vital components of the DSSCs. Comprehensive theoretical study of the dye’s spectroscopic properties, incl...

The advancement of technology and industrialization demands clean, economic, and reliable energy sources that can be fulfilled by high-volume and power-efficient production of solar cells. To speed up the solar cell development process in a rational way, in the last decade, molecular modeling and machine learning (ML) have shown enough potential to...

Within a span of 11 months starting from December 2019, around 47.6 million people have been infected with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), including the number of deaths touching 1,215,601 on November 3, 2020. The number increases at an alarming rate with a possible second wave of Coronavirus Disease 2019 (COVID-19) th...

Alzheimer'sdisease(AD)isoneofthemostcommonformsofdementiaandthesixth-leadingcause ofdeathinolderadults.Thepresentedstudyhasillustratedtheapplicationsofdeeplearning(DL) and associated methods, which could have a broader impact on identifying dementia stages and mayguidetherapyinthefutureformulticlassimagedetection.Thestudieddatasetscontainaround 6,4...

Alzheimer’s disease (AD) is one of the most common forms of dementia and the sixth-leading cause of death in older adults. The presented study has illustrated the applications of deep learning (DL) and associated methods, which could have a broader impact on identifying dementia stages and may guide therapy in the future for multiclass image detect...

The ability of accurate predictions of biological response (biological activity/property/toxicity) of a given chemical makes the quantitative structure‐activity/property/toxicity relationship (QSAR/QSPR/QSTR) models unique among the in silico tools. In addition, experimental data of selected species can also be used as an independent variable along...

After the 1918 Spanish Flu pandemic caused by the H1N1 virus, the recent coronavirus disease 2019 (COVID-19) brought us to the time of serious global health catastrophe. Although no proven therapies are identified yet which can offer a definitive treatment of the COVID-19, a series of antiviral, antibacterial, antiparasitic, immunosuppressant drugs...

This book presents a comprehensive overview of the fundamental concept, design, working protocols, and diverse photo-chemicals aspects of different solar cell systems with promising prospects, using computational and experimental techniques. It presents and demonstrates the art of designing and developing various solar cell systems through practica...

The advancement of nanoscience and enormous use of nanomaterials (NMs) in the form of coated nanoparticles, engineered metal oxide nanomaterials (MONMs), single- and multiwalled carbon nanotubes, fullerenes (C60/C70), and silica NMs open up multifaceted possibilities of inflicting toxicity on the environment. With the implications of NMs in medicin...

The toxic effect of eight metal oxide nanoparticles (MONPs) on Escherichia coli was experimentally evaluated following standard bioassay protocols. The obtained cytotoxicity ranking of these studied MONPs is Er2O3, Gd2O3, CeO2, Co2O3, Mn2O3, Co3O4, Fe3O4/WO3 (in descending order). The computed EC50 values from experimental data suggested that Er2O3...

A series of some novel (E)-2-methyl/propyl-4-[(2-(substitutedbenzylidene)hydrazinyl]-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidines was synthesized and characterized by adopting an appropriate synthetic scheme. The effect of electron withdrawing and electron donating groups at the aromatic ring in presence of methyl and propyl substituents at...

Due to an outbreak of COVID-19, the number of research papers devoted to in-silico drug discovery of potential antiviral drugs is increasing every day exponentially. Still, there is no specific drug to prevent or treat this novel coronavirus (SARS-CoV-2) disease. Thus, the screening for a potential remedy presents a global challenge for scientists....

The D–D––A framework based dyes are competent to lower the aggregation and reduce the charge recombination inherently due to their 3D structure. Seven D−D−π−A-based N,N′-dialkyl/diphenyl-aniline (NDI) dyes designed and investigated using cluster and periodic Density Functional Theory (DFT) approaches to evaluate their prospect of application in the...

Certain tetrahydropyrido[1,2-a]quinolines and pyrroloquinoline homologs have shown various biological activities such as antimicrobials, crop-protectings, diuretics, antioxidants, anticoagulants, and antimalarial activities. Keeping this observation in mind, we envisaged to synthesize and characterize a series of novel ethyl 1-(substituted benzoyl)...

Introduction We are in an era of bioinformatics and cheminformatics where we can predict data in the fields of medicine, the environment, engineering and public health. Approaches with open access in silico tools have revolutionized disease management due to early prediction of the absorption, distribution, metabolism, excretion, and toxicity (ADME...

There is a strong risk of mutations in the genome sequence of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in animals. Consequently, a possibility of zoonotic transfer of much stronger form of the present virus from animal to human is also very much feasible in near future. Thus, recent incidents of SARS-CoV-2 infection to animals n...

Interspecies model represents an established approach for the response data gap filling for regulatory agencies and researchers. We propose a novel approach of intraspecies modeling within the animals of the same species, instead of animals from different species. The proposed intraspecies model is capable of more precise extrapolation of data than...

Birds or avians have been imperative species in the ecology, having been evaluated in an effort to understand the toxic effects of endocrine disruption. The ecotoxicity of 56 industrial chemicals classified as endocrine disruptors were modeled employing classification and regression-based quantitative structure-activity relationship (QSAR) models t...

Industrial chemicals, pharmaceuticals along with illicit drugs (IDs), as well as day-to-day personal care products (PCPs) are documented as contaminants of emerging concerns (CECs). They are environmental pollutants due to their substantial detrimental impacts on the environment through their frequent presence, persistence, and peril to the species...

In this era of advanced industrialization, all the living beings and environment are exposed to multicomponent mixtures of different classes of chemicals such as organics, pesticides, heavy metals, and pharmaceuticals which may cause direct or indirect hazards to humans, wildlife, aquatic systems, and ecosystems. The regulatory authorities have mos...

The use of active pharmaceutical ingredients (APIs) and personal care products (PCPs) is growing day by day in all over the world. Thus, these materials have appearedas the contaminants of emerging concern (CEC) responsible for hazards and toxicity towards aquatic and terrestrial living systems as well as to humans. Regulatory agencies from all ove...

Reaction pathways of side products (formate, glycolate, and tartronate) from dihydroxyfumarate (DHF) were theoretically investigated as DHF is an intermediate in the process of producing tartrates and oxalate from glyoxylate of the citric acid cycle. The proposed pathways for each reaction were mapped by density functional theory (DFT) calculations...

Ten novel fullerene-derivatives (FDs) of C60 and C70 had been designed as acceptor for polymer solar cell (PSC) by employing the quantitative structure-property relationship (QSPR) model, which was developed strategically with a reasonably big pool of experimental power conversion efficiency (PCE) data. The QSPR model was checked and validated with...

Adenosine receptors (ARs) belongs to family of G-protein coupled receptors (GPCR) that are responsible for the modulation of a wide variety of physiological functions. The ARs are also implicated in many diseases such as cancer, arthritis, cardiovascular and renal diseases. The adenosine A3 receptor (A3AR) has emerged as a potential drug target for...

Poly and perfluoroalkyl substances (PFAS) are a large group of emerging organic pollutants that can persist in the environment and bioaccumulate in biota. They are found in complex mixtures, and although the exact number of PFAS is unknown, it has been estimated to be in the thousands. The objective of this study was two-fold. First, we examined th...

Presence of organic pollutants in the wastewater and aquatic environment is one of the serious concerns worldwide. Superior adsorption of organic pollutants on modified clays with organocations is well approved nowadays. Among hybrid materials, clay–polyelectrolyte nanocomposites (CPN) are one of the specifically designed materials for the efficien...

Industrial advances have led to generation of multi-component chemicals, materials and pharmaceuticals which are directly or indirectly affecting the environment. Although toxicity data are available for individual chemicals, generally there is no toxicity data of chemical mixtures. Most importantly, the nature of toxicity of these studied mixtures...

The rapid advancement of computer architectures and development of mathematical algorithms offer a unique opportunity to leverage the simulation of macromolecular systems at physiologically relevant timescales. Herein, we discuss the impact of diverse structure-based and ligand-based molecular modeling techniques in designing potent and selective a...

Seven D-A-π-A based Indoline (IND) dyes that were designed via Quantitative-Structure Property Relationship (QSPR) modeling have been comprehensively investigated using computational approaches to evaluate their prospect of application in future dye-sensitized solar cells (DSSCs). An array of optoelectronic properties of the isolated dye and dyes a...

In the current contribution, the authors have applied a quantitative structure-property relationship (QSPR) approach to develop theoretical models of thermal conductivity enhancement in water-based nanofluids (Al2O3 and CuO). The developed models represent physical properties of nanofluids as functions of experimentally measured and calculated desc...

There is a huge lack of experimental data on ecotoxicity of pharmaceuticals, while existing resources are insufficient to gather these data against all possible environmental endpoints. Computational tools such as quantitative structure‐toxicity relationship (QSTR) can help us to a great extent to overcome this problem through filling of data gaps....

To address the nanomaterial exposure threat, it is imperative to understand how nanomaterials are recognized, internalized, and distributed within diverse cell systems. Targeting of nanomaterials to a specific cell type is generally attained through the modification of the nanoparticle (NP) surface leading to required cellular uptake. The enhanced...

The application of in silico methods in the risk assessment of metal oxide nanoparticles (MNPs) and data gap filling has found profound usability. Followed by the success of periodic table-based...

Physiologically-based toxicokinetic (PBTK) model has immense role to play in the risk assessment process due to specified mathematical representation of the absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) of chemicals in diverse environmental compartment. Determination of adipose/blood partition coefficient [logP(adipose/blood)...

Quantitative structure–activity relationship (QSAR) models have long been used for making predictions and data gap filling in diverse fields including medicinal chemistry, predictive toxicology, environmental fate modeling, materials science, agricultural science, nanoscience, food science, and so forth. Usually a QSAR model is developed based on c...

Seven 'lead' dye-sensitizers from Tetrahydroquinoline (THQ) family were proposed and designed based on the structural attributes via quantitative-structure property relationship (QSPR) modeling. They were screened rationally through different computational approaches to explore their potential applications as photosensitizers for dye-sensitized sol...

Halogenated chemicals including perfluoroalkyl substances (PFASs) represent an emerging class of endocrine-disrupting pollutants for human populations across the globe. Distress related to their environmental fate and toxicity has initiated several research projects, but the amount of experimental data available for these pollutants is limited. The...

In the context of human safety assessment through quantitative structure–activity relationship (QSAR) modeling, the concept of applicability domain (AD) has an enormous role to play. The Organization of Economic Co-operation and Development (OECD) for QSAR model validation recommended as principle 3 “A defined domain of applicability” to be present...

An extensive use of pharmaceuticals and the widespread practices of their erroneous disposal measures have made these products contaminants of emerging concern (CEC). Especially, active pharmaceutical ingredients (APIs) are ubiquitously detected in surface water and soil, mainly in the aquatic compartment, where they do affect the living systems. U...

Prediction of an endpoint for new query chemical without having any experimental response data is one of the important applications of Quantitative structure-activity relationship (QSAR) models. Usually a QSAR model is developed based on chemical information of a properly designed training set and corresponding experimental response data while the...

Quantitative structure-activity/property/toxicity relationship (QSAR/QSPR/QSTR) models are effectively employed to fill data gaps by predicting a given response from known structural features or physicochemical properties of new query compounds. The performance of a model should be assessed based on the quality of predictions checked through divers...

Advances in solar cell technology require designing of new organic dye sensitizers for dye-sensitized solar cells with high power conversion efficiency to circumvent the disadvantages of silicon-based solar cells. In silico studies including quantitative structure-property relationship analysis combined with quantum chemical analysis were employed...

In the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their stru...

Buckminsterfullerene (C60) and its derivatives have currently been used as promising nanomaterial for diagnostic and therapeutic agents. They are applied in pharmaceutical industry due to their nanostructure characteristics, stability and hydrophobic character. Due to its sparingly soluble nature, the solubility of C60 has been of enormous attentio...