Areejit Samal

• PhD
• Professor (Associate) at Institute of Mathematical Sciences

Essential oils are complex mixtures of volatile compounds produced by aromatic plants and widely used in personal care, food flavoring, and pharmaceutical industry due to their odor and therapeutic properties. As a high-value and low-volume organic product, optimizing plant yield and modifying composition by leveraging knowledge on chemical profile...

Essential oils are complex mixtures of volatile compounds produced by aromatic plants. Due to their odor and therapeutic properties, essential oils are used in personal care, food flavoring and pharmaceutical industries. As a high-value and low-volume organic product, optimizing plant yield and modifying composition by leveraging knowledge on chemi...

Humans encounter diverse environmental factors which can have impact on their health. One such environmental factor is ultraviolet (UV) radiation, which is part of the physical component of the exposome. UV radiation is the leading cause of skin cancer and is a significant global health concern. A large body of published research has been conducted...

Random Boolean networks (RBNs) have been widely explored as models for understanding complex systems, in particular gene regulatory networks (GRNs). Stability (order) and instability (chaos), critical characteristics of any dynamic system, have naturally been a central focus in RBN research. Several measures have previously been introduced to asses...

Cyclotides are naturally occurring peptides characterized by a cyclic cystine knot, which provides them with exceptional structural stability. In addition to their stability, cyclotides exhibit diverse therapeutic activities including antimicrobial, antiviral and antitumor activities, making them promising candidates in drug discovery. However, com...

Heavy metals like arsenic and cadmium are persistent environmental pollutants that pose serious health risks to humans and ecosystems due to their toxicity, bioaccumulation potential, and frequent presence in consumer products. Network toxicology offers a holistic in silico framework to elucidate the complex biological mechanisms of toxicity, there...

Plastics are widespread pollutants found in atmospheric, terrestrial and aquatic ecosystems due to their extensive usage and environmental persistence. Plastic additives, that are intentionally added to achieve specific functionality in plastics, leach into the environment upon plastic degradation and pose considerable risk to ecological and human...

Petroleum hydrocarbons (PHs) are compounds composed mostly of carbon and hydrogen, originating from crude oil and its derivatives. PHs are primarily released into the environment through the diffusion of oils, resulting from anthropogenic activities like transportation and offshore drilling, and accidental incidents such as oil spills. Once release...

The characterization of complex networks with tools originating in geometry, for instance through the statistics of so-called Ricci curvatures, is a well established tool of network science. Various types of such Ricci curvatures capture different aspects of network geometry. In the present work, we investigate Bakry–Émery–Ricci curvature, a notion...

The characterization of complex networks with tools originating in geometry, for instance through the statistics of so-called Ricci curvatures, is a well established tool of network science. There exist various types of such Ricci curvatures, capturing different aspects of network geometry. In the present work, we investigate Bakry-Émery-Ricci curv...

Humans encounter diverse environmental factors which can have impact on their health. One such environmental factor is the ultraviolet (UV) radiation, which is part of the physical component of the exposome. UV radiation is the leading cause of skin cancer and is a significant global health concern. A large body of published research has been condu...

Plastics are widespread pollutants found in atmospheric, terrestrial and aquatic ecosystems due to their extensive usage and environmental persistence. Plastic additives, that are utilized to achieve specific functionality in plastics, leach into the environment upon plastic degradation and pose considerable risk to ecological and human health. Lim...

Boolean models of gene regulatory networks (GRNs) have gained widespread traction as they can easily recapitulate cellular phenotypes via their attractor states. Their overall dynamics are embodied in a state transition graph (STG). Indeed, two Boolean networks (BNs) with the same network structure and attractors can have drastically different STGs...

Boolean networks (BNs) have been extensively used to model gene regulatory networks (GRNs). The dynamics of BNs depend on the network architecture and regulatory logic rules (Boolean functions (BFs)) associated with nodes. Nested canalyzing functions (NCFs) have been shown to be enriched among the BFs in the large-scale studies of reconstructed Boo...

Breast milk serves as a vital source of essential nutrients for infants. However, human milk contamination via the transfer of environmental chemicals from maternal exposome is a significant concern for infant health. The milk to plasma concentration (M/P) ratio is a critical metric that quantifies the extent to which these chemicals transfer from...

Background The endocrine-disrupting effects of phytopharmaceutical active substances (PAS) on human health are a public health concern. The CIPATOX-PE database, created in 2018, listed the PAS authorized in France between 1961 and 2014 presenting endocrine-disrupting effects for humans according to data from official international organizations. Si...

Cadmium is a prominent toxic heavy metal that contaminates both terrestrial and aquatic environments. Owing to its high biological half-life and low excretion rates, cadmium causes a variety of adverse biological outcomes. Adverse outcome pathway (AOP) networks were envisioned to systematically capture toxicological information to enable risk asses...

In human exposome, environmental chemicals can target and disrupt different endocrine axes, ultimately leading to several endocrine disorders. Such chemicals, termed endocrine disrupting chemicals, can promiscuously bind to different endocrine receptors and lead to varying biological end points. Thus, understanding the complexity of molecule–recept...

Sesuvium portulacastrum (L.) is a halophyte, adapted to grow naturally under saline environments. The ability to use Na and K interchangeably indicated its facultative halophyte nature. No significant growth reduction occurs in seedlings up to 250 mM NaCl, except for curling of the youngest leaf. Within 8 h of salt treatment, seedlings accumulate p...

Vitiligo is a complex disease wherein the environmental factors, in conjuction with the underlying genetic predispositions, trigger the autoimmune destruction of melanocytes, ultimately leading to depigmented patches on the skin. Apart from being susceptible to other autoimmune disorders, the affected patients may face social stigmatization leading...

Boolean networks (BNs) have been extensively used to model the dynamics of gene regulatory networks (GRNs) that underlie cellular decisions. The dynamics of BNs depend on the network architecture and regulatory logic rules (or Boolean functions (BFs)) associated with nodes, both of which have been shown to be far from random in large-scale studies...

In human exposome, environmental chemicals can target, and disrupt different endocrine axes, ultimately leading to several endocrine disorders. Such chemicals, termed endocrine disrupting chemicals (EDCs), can promiscuously bind to different endocrine receptors and lead to varying biological endpoints. Thus, understanding the complexity in molecule...

Virulence effectors secreted by Mycobacterium tuberculosis (Mtb) help subvert host immune mechanisms and, therefore, are critical for establishing infection and pathogenesis. However, knowledge in terms of signaling mechanisms that modulate the secretion of virulence factors is sparse. We performed high-throughput secretome, phosphoproteome, and ph...

Type 9 secretion system (T9SS) is one of the least characterized secretion systems exclusively found in the Bacter-oidetes phylum, which comprises various environmental and economically relevant bacteria. While T9SS plays a central role in bacterial movement termed gliding motility, survival, and pathogenicity, there is an unmet need for a comprehe...

Breast milk serves as a vital source of essential nutrients for infants. However, human milk contamination via transfer of environmental chemicals from maternal exposome is a significant concern for infant health. Machine learning based predictive toxicology models can be valuable in predicting chemicals with high propensity to transfer into human...

The thyroid stimulating hormone receptor (TSHR) is crucial in thyroid hormone production in humans, and dysregulation in TSHR activation can lead to adverse health effects such as hypothyroidism and Graves' disease. Further, animal studies have shown that binding of endocrine disrupting chemicals (EDCs) with TSHR can lead to developmental toxicity....

Rift Valley fever is a zoonotic disease that can spread through livestock and mosquitoes, and its symptoms include retinitis, photophobia, hemorrhagic fever and neurological effects. The World Health Organization has identified Rift Valley fever as one of the viral infections that has potential to cause a future epidemic. Hence, efforts are urgentl...

Boolean network (BN) models of gene regulatory networks (GRNs) have gained widespread traction as they can easily recapitulate cellular phenotypes via their attractor states. The overall dynamics of such models are embodied in the system's state transition graph (STG) which is highly informative. Indeed, even if two BN models have the same network...

Thyroid stimulating hormone receptor (TSHR) is an integral part of the hypothalamic-pituitary-thyroid axis. Notably, dysregulation in TSHR activation in humans can lead to adverse effects such as Grave's disease, hypothyroidism and Hashimoto's disease. Moreover, animal studies have shown that binding of endocrine disrupting chemicals (EDCs) with TS...

Introduction: Geometry-inspired notions of discrete Ricci curvature have been successfully used as markers of disrupted brain connectivity in neuropsychiatric disorders, but their ability to characterize age-related changes in functional connectivity is unexplored. Methods: We apply Forman-Ricci curvature and Ollivier-Ricci curvature to compare...

Rift Valley fever is a zoonotic disease that can spread through livestock and mosquitoes, and its symptoms include retinitis, photophobia, hemorrhagic fever and neurological effects. The World Health Organization has identified Rift Valley fever as one of the viral infections that has potential to cause a future epidemic. Hence, efforts are urgentl...

Boolean models are a well-established framework to model developmental gene regulatory networks (DGRNs) for acquisition of cellular identities. During the reconstruction of Boolean DGRNs, even if the network structure is given, there is generally a large number of combinations of Boolean functions that will reproduce the different cell fates (biolo...

Ectopic pregnancy (EP) is one of the leading causes of maternal mortality, where the fertilized embryo grows outside of the uterus. Recent experiments on mice have uncovered the importance of genetic factors in the transport of embryos inside the uterus. In the past, efforts have been made to identify possible gene or protein markers in EP in human...

Type 9 secretion system (T9SS) is one of the least characterized secretion systems exclusively found in the Bacteroidetes phylum which comprise various environmental and economically relevant bacteria. While T9SS plays a central role in bacterial movement termed gliding motility, survival and pathogenicity, there is an unmet need for a comprehensiv...

Compilation, curation, digitization, and exploration of the phytochemical space of Indian medicinal plants can expedite ongoing efforts toward natural product and traditional knowledge based drug discovery. To this end, we present IMPPAT 2.0, an enhanced and expanded database compiling manually curated information on 4010 Indian medicinal plants, 1...

Androgen mimicking environmental chemicals can bind to Androgen receptor (AR) and can cause severe effects on the reproductive health of males. Predicting such endocrine disrupting chemicals (EDCs) in the human exposome is vital for improving current chemical regulations. To this end, QSAR models have been developed to predict androgen binders. How...

Medicinal fungi, including mushrooms, have well-documented therapeutic uses. In this study, we perform a cheminformatics-based investigation of the scaffold and structural diversity of the secondary metabolite space of medicinal fungi and, moreover, perform a detailed comparison with approved drugs, other natural product libraries, and semi-synthet...

Boolean models are a well-established framework to model developmental gene regulatory networks (DGRN) for acquisition of cellular identity. During the reconstruction of Boolean DGRNs, even if the network structure is given, there is generally a very large number of combinations of Boolean functions (BFs) that will reproduce the different cell fate...

Ectopic pregnancy (EP) is one of the leading causes of maternal mortality, where the fertilized embryo grows outside of the uterus. Recent experiments on mice have uncovered the importance of genetic factors in the transport of embryos inside the uterus. In the past, efforts have been made to identify possible gene or protein markers in EP in human...

Geometry-inspired notions of discrete Ricci curvature have been successfully used as markers of disrupted brain connectivity in neuropsychiatric disorders, but their ability to characterize age-related changes in functional connectivity is unexplored. Here, we apply Forman-Ricci curvature and Ollivier-Ricci curvature to compare functional connectiv...

Androgen mimicking environmental chemicals can bind to Androgen receptor (AR) and can cause severe effects on the reproductive health of males. Predicting such endocrine disrupting chemicals (EDCs) in the human exposome is vital for improving current chemical regulations. To this end, QSAR models have been developed to predict androgen binders. How...

The World Health Organization (WHO) recently declared the monkeypox outbreak ‘A public health emergency of international concern’. The monkeypox virus belongs to the same Orthopoxvirus genus as smallpox. Although smallpox drugs are recommended for use against monkeypox, monkeypox-specific drugs are not yet available. Drug repurposing is a viable an...

Boolean networks have been widely used to model gene networks. However, such models are coarse-grained to an extent that they abstract away molecular specificities of gene regulation. Alternatively, bipartite Boolean network models of gene regulation explicitly distinguish genes from transcription factors (TFs). In such bipartite models, multiple T...

Medicinal fungi including mushrooms have well documented therapeutic uses. The MeFSAT database provides a curated library of more than 1800 secondary metabolites produced by medicinal fungi for potential use in high throughput screening (HTS) studies. In this study, we perform a cheminformatics based investigation of the scaffold and structural div...

The World Health Organization (WHO) recently declared the monkeypox outbreak ‘A public health emergency of international concern’. The monkeypox virus belongs to the same Orthopoxvirus genus as smallpox. Although smallpox drugs are recommended for use against monkeypox, monkeypox-specific drugs are not yet available. Drug repurposing is a viable an...

Compilation, curation, digitization and exploration of the phytochemical space of Indian medicinal plants can expedite ongoing efforts toward natural product and traditional knowledge based drug discovery. To this end, we present IMPPAT 2.0, an enhanced and expanded database, compiling manually curated information on 4010 Indian medicinal plants, 1...

While standard graph-theoretic measures have been widely used to characterize atypical resting-state functional connectivity in autism spectrum disorder (ASD), geometry-inspired network measures have not been applied. In this study, we apply Forman–Ricci and Ollivier–Ricci curvatures to compare networks of ASD and typically developing individuals (...

Boolean network models have widely been used to study the dynamics of gene regulatory networks. However, such models are coarse-grained to an extent that they abstract away molecular specificities of gene regulation. In contrast, bipartite Boolean network models of gene regulation explicitly distinguish genes from transcription factors (TFs). In su...

The properties of random Boolean networks have been investigated extensively as models of regulation in biological systems. However, the Boolean functions (BFs) specifying the associated logical update rules should not be expected to be random. In this contribution, we focus on biologically meaningful types of BFs, and perform a systematic study of...

Boolean modelling is a powerful framework to understand the operating principles of biological networks. The regulatory logic between biological entities in these networks is expressed as Boolean functions (BFs). There exist various types of BFs (and thus regulatory logic rules) which are meaningful in the biological context. In this contribution,...

Severe fever with thrombocytopenia syndrome virus (SFTSV) causes a highly infectious disease with reported mortality in the range 2.8% to 47%. The replication and transcription of the SFTSV genome is performed by L polymerase, which has both an RNA dependent RNA polymerase domain and an N-terminal endonuclease (endoN) domain. Due to its crucial rol...

Mycobacterium tuberculosis (Mtb) is evolutionarily equipped to resist exogenous reactive oxygen species but shows vulnerability to an increase in endogenous ROS (eROS). Since eROS is an unavoidable consequence of aerobic metabolism, understanding how eROS levels are controlled is essential yet remains uncharacterized. By combining the Mrx1-roGFP2 r...

Mycobacterium tuberculosis ( Mtb ) is evolutionarily equipped to resist exogenous reactive oxygen species but shows vulnerability to an increase in endogenous ROS (eROS). Since eROS is an unavoidable consequence of aerobic metabolism, understanding how Mtb manages eROS levels is essential yet needs to be characterized. By combining the Mrx1-roGFP2...

In this contribution, we represent hypergraphs as partially ordered sets or posets, and provide a geometric framework based on posets to compute the Forman–Ricci curvature of vertices as well as hyperedges in hypergraphs. Specifically, we first provide a canonical method to construct a two-dimensional simplicial complex associated with a hypergraph...

The SARS-CoV-2 helicase Nsp13 is a promising target for developing anti-COVID drugs. In the present study, we have identified potential natural product inhibitors of SARS-CoV-2 Nsp13 targeting the ATP-binding site using molecular docking and molecular dynamics (MD) simulations. MD simulation of the prepared crystal structure of SARS-CoV-2 Nsp13 was...

An adverse outcome pathway (AOP) is a compact representation of the available mechanistic information on observed adverse effects upon environmental exposure. Sharing of events across individual AOPs has led to the emergence of AOP networks. Since AOP networks are expected to be functional units of toxicity prediction, there is current interest in...

Autism Spectrum Disorder (ASD) is a set of neurodevelopmental disorders that pose a significant global health burden. Measures from graph theory have been used to characterise ASD-related changes in resting-state fMRI functional connectivity networks (FCNs), but recently developed geometry-inspired measures have not been applied so far. In this stu...

Exposure to environmental chemicals during early childhood is a potential health concern. At a tender age, children are exposed to fragrance chemicals used in toys and child care products. Although there are few initiatives in Europe and United States towards monitoring and regulation of fragrance chemicals in children's products, such efforts are...

The properties of random Boolean networks as models of gene regulation have been investigated extensively by the statistical physics community. In the past two decades, there has been a dramatic increase in the reconstruction and analysis of Boolean models of biological networks. In such models, neither network topology nor Boolean functions (or lo...

An adverse outcome pathway (AOP) is a compact representation of the available mechanistic information on observed adverse effects upon environmental exposure. Sharing of events across individual AOPs has led to the emergence of AOP networks. Since AOP networks are expected to be functional units of toxicity prediction, there is current interest in...

Human exposure to environmental chemicals is a major contributor to the global disease burden. To characterize the external exposome it is important to assess its chemical components and to study their impact on human health. Biomonitoring studies measure the body burden of environmental chemicals detected in biospecimens from a wide range of the p...

Cells infected with pathogens can contribute to clearing infections by releasing signals that instruct neighbouring cells to mount a pro-inflammatory cytokine response, or by other mechanisms that reduce bystander cells’ susceptibility to infection. Here, we show the opposite effect: epithelial cells infected with Salmonella Typhimurium secrete hos...

Exposure to environmental neurotoxicants is a significant concern due to their potential to cause permanent or irreversible damage to the human nervous system. Here, we present the first dedicated knowledgebase, NeurotoxKb 1.0, on environmental neurotoxicants specific to mammals. Using a detailed workflow, we have compiled 475 potential non-biogeni...

The complexity of financial markets arise from the strategic interactions among agents trading stocks, which manifest in the form of vibrant correlation patterns among stock prices. Over the past few decades, complex financial markets have often been represented as networks whose interacting pairs of nodes are stocks, connected by edges that signif...

Over the last 2 decades, financial systems have been studied and analyzed from the perspective of complex networks, where the nodes and edges in the network represent the various financial components and the strengths of correlations between them. Here, we adopt a similar network-based approach to analyze the daily closing prices of 69 global finan...

Over the last two decades, financial systems have been studied and analysed from the perspective of complex networks, where the nodes and edges in the network represent the various financial components and the strengths of correlations between them. Here, we adopt a similar network-based approach to analyse the daily closing prices of 69 global fin...

Exposure to environmental neurotoxicants is a significant concern due to their potential to cause permanent or irreversible damage to the human nervous system. Here, we present the first dedicated knowledgebase, NeurotoxKb, on environmental neurotoxicants specific to mammals. Using a detailed workflow, we have compiled 475 potential non-biogenic ne...

Fungi are a rich source of secondary metabolites which constitutes a valuable and diverse chemical space of natural products. Medicinal fungi have been used in traditional medicine to treat human ailments for centuries. To date, there is no devoted resource on secondary metabolites and therapeutic uses of medicinal fungi. Such a dedicated resource...

Human milk is a vital source of nourishment for infants. However, numerous environmental contaminants also find their way into human milk, making up the major part of a newborn’s external exposome. While there are chemical regulations in India and scientific literature on environmental contaminants is available, the systematic compilation, monitori...

Despite the growing interest in characterizing the local geometry leading to the global topology of networks, our understanding of the local structure of complex networks, especially real-world networks, is still incomplete. Here, we analyze a simple, elegant yet underexplored measure, ‘degree difference’ (DD) between vertices of an edge, to unders...

Fungi are a rich source of secondary metabolites which constitutes a valuable and diverse chemical space of natural products. Medicinal fungi have been used in traditional medicine to treat human ailments for centuries. To date, there is no devoted resource on secondary metabolites and therapeutic uses of medicinal fungi. Such a dedicated resource...

The relations, rather than the elements, constitute the structure of networks. We therefore develop a systematic approach to the analysis of networks, modelled as graphs or hypergraphs, that is based on structural properties of (hyper)edges, instead of vertices. For that purpose, we utilize so-called network curvatures. These curvatures quantify th...

We introduce new definitions of sectional, Ricci, and scalar curvatures for networks and their higher dimensional counterparts, derived from two classical notions of curvature for curves in general metric spaces, namely, the Menger curvature and the Haantjes curvature. These curvatures are applicable to unweighted or weighted and undirected or dire...

Human milk is a vital source of nourishment for infants, containing nutrients, immunoprotective components, and bioactive substances. However, several environmental contaminants find their way into human milk. Although lactation physiology has been well documented, the effect of human milk contaminants on maternal and infant health remains unclear....

The regulatory assessment of endocrine disrupting chemicals (EDCs) is complex due to the lack of a standardized definition of EDCs and validated testing criteria. In spite of these challenges, there is growing scientific interest in EDCs which has resulted in the rapid expansion of published literature on endocrine disruption upon chemical exposure...

The relations, rather than the elements, constitute the structure of networks. We therefore develop a systematic approach to the analysis of networks, modelled as graphs or hypergraphs, that is based on structural properties of (hyper)edges, instead of vertices. For that purpose, we utilize so-called network curvatures. These curvatures quantify th...

The regulatory assessment of endocrine disrupting chemicals (EDCs) is complex due to the lack of a standardized definition of EDCs and validated testing criteria. In spite of these challenges, there is growing scientific interest in EDCs which has resulted in the rapid expansion of published literature on endocrine disruption upon chemical exposure...

The complexity of financial markets arise from the strategic interactions among agents trading stocks, which manifest in the form of vibrant correlation patterns among stock prices. Over the past few decades, complex financial markets have often been represented as networks whose interacting pairs of nodes are stocks, connected by edges that signif...

We present the application of topological data analysis (TDA) to study unweighted complex networks via their persistent homology. By endowing appropriate weights that capture the inherent topological characteristics of such a network, we convert an unweighted network into a weighted one. Standard TDA tools are then used to compute their persistent...

Despite the growing interest in characterizing the local geometry leading to the global topology of networks, our understanding of the local structure of complex networks, especially real-world networks, is still incomplete. Here, we present a simple, elegant yet unexplored measure, 'degree difference' (DD) between vertices of an edge, to quantify...

Presently, there are no approved drugs or vaccines to treat COVID-19, which has spread to over 200 countries and at the time of writing was responsible for over 650,000 deaths worldwide. Recent studies have shown that two human proteases, TMPRSS2 and cathepsin L, play a key role in host cell entry of SARS-CoV-2. Importantly, inhibitors of these pro...

Presently, there are no approved drugs or vaccines to treat COVID-19 which has spread to over 200 countries and is responsible for over 3,65,000 deaths worldwide. Recent studies have shown that two human proteases, TMPRSS2 and cathepsin L, play a key role in host cell entry of SARS-CoV-2. Importantly, inhibitors of these proteases were shown to blo...

We introduce new definitions of sectional, Ricci and scalar curvature for networks and their higher dimensional counterparts, derived from two classical notions of curvature for curves in general metric spaces, namely, the Menger curvature and the Haantjes curvature. These curvatures are applicable to unweighted or weighted and undirected or direct...

Based on two classical notions of curvature for curves in general metric spaces, namely the Menger and Haantjes curvatures, we introduce new definitions of sectional, Ricci and scalar curvature for networks and their higher dimensional counterparts. These new types of curvature, that apply to weighted and unweighted, directed or undirected networks...

We present the application of topological data analysis (TDA) to study unweighted complex networks via their persistent homology. By endowing appropriate weights that capture the inherent topological characteristics of such a network, we convert an unweighted network into a weighted one. Standard TDA tools are then used to compute their persistent...

Fungal plant cell wall degradation processes are governed by complex regulatory mechanisms, allowing the organisms to adapt their metabolic program with high specificity to the available substrates. While the uptake of representative plant cell wall mono- and disaccharides is known to induce specific transcriptional and translational responses, the...

Supplementary material for the paper "Persistent homology of unweighted complex networks via discrete Morse theory".