Article
Chemistry, Medicinal
Tarapong Srisongkram
Summary: A stacked ensemble quantitative read-across structure-activity relationship algorithm was developed for predicting skin irritation toxicity, and its reliability and accuracy were validated using validation and test datasets.
CHEMICAL RESEARCH IN TOXICOLOGY
(2023)
Article
Chemistry, Applied
Sandip Kumar Rajak
Summary: Quantitative Structure-Activity Relationship (QSAR) models are crucial for understanding the correlation between chemical structure and biological activity/toxicity. In this study, prediction of toxicity for 45 nitrobenzenes (NBs) was done using reactivity descriptors based on conceptual density functional theory, and a QSAR model was developed using Multilinear Regression (MLR) method. The stability of the model was confirmed through cross validation, which potentially describes 85% of the variance in experimental toxicity.
INDIAN JOURNAL OF CHEMICAL TECHNOLOGY
(2021)
Article
Engineering, Environmental
Yan Liu, Jianfa Gao, Qingyao Zhu, Xi Zhou, Wenhai Chu, Jingxiong Huang, Changkun Liu, Bo Yang, Mengting Yang
Summary: This study reports the effective degradation of halogenated aromatic disinfection byproducts (DBPs) by ZVI/Cu and establishes a novel mechanism-based quantitative structure-activity relationship model to predict degradation rate constants. The study found that ZVI/Cu can effectively degrade not only aliphatic DBPs but also new emerging aromatic DBPs formed in chlorinated and chloraminated drinking water. A quantitative structure-activity relationship model was developed to predict the degradation rate constants of other aromatic DBPs, and optimized descriptors were identified.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Review
Chemistry, Medicinal
Ranita Pal, Shanti Gopal Patra, Pratim Kumar Chattaraj
Summary: This article discusses the importance of predicting biological activity/property through QSAR modeling and the application of global conceptual density functional theory (CDFT) in comparing the effects of electrophilicity index (omega) and hydrophobicity parameters (logP, (logP)(2)) on compound toxicity and disease curing activity.
Review
Biochemistry & Molecular Biology
Tao Huang, Guohui Sun, Lijiao Zhao, Na Zhang, Rugang Zhong, Yongzhen Peng
Summary: Nitroaromatic compounds are widely present in the environment due to industrial use, posing potential threats to human health and the environment. Quantitative structure-activity relationship (QSAR) is introduced as a cost-effective tool to predict their toxicity and reduce animal testing. However, systematic reviews on the QSAR modeling of NACs toxicity are less reported.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Biochemistry & Molecular Biology
Uriel J. Rangel-Pena, Luis A. Zarate-Hernandez, Rosa L. Camacho-Mendoza, Carlos Z. Gomez-Castro, Simplicio Gonzalez-Montiel, Miriam Pescador-Rojas, Amilcar Meneses-Viveros, Julian Cruz-Borbolla
Summary: Several descriptors from cDFT and QTAIM were used in RF, LASSO, Ridge, EN, and SVM methods to predict the toxicity of 62 organothiophosphate compounds. The A-RF-G1 and A-RF-G2 models obtained from the RF method showed good performance with R-2 values around 0.90 for both training and test sets.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Environmental Sciences
M. Sigurnjak Bures, S. Ukic, M. Cvetnic, V. Prevaric, M. Markic, M. Rogosic, H. Kusic, T. Bolanca
Summary: The study focuses on developing QSAR models to predict the toxicity of binary mixtures towards bioluminescent bacteria Vibrio fischeri. The models successfully predict toxicity and identify factors influencing toxicity levels. The analysis of descriptors in the models provides insight into toxic mechanisms of binary systems.
ENVIRONMENTAL POLLUTION
(2021)
Article
Environmental Sciences
Venkata Sai Reddy Ramireddy, Rakshitha Kurakula, Padmanaban Velayudhaperumal Chellam, Anina James, Eric D. van Hullebusch
Summary: The present study analyzes the degraded products of three azo dyes and predicts their toxicity using in silico methods. The results suggest that the degradation products are toxic and may accumulate in the environment. Proper treatment of these products is crucial.
ENVIRONMENTAL RESEARCH
(2023)
Article
Chemistry, Medicinal
Paul Geerlings
Summary: This article introduces the position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT), and provides a chronological report on the introduction and application of various DFT descriptors. It also discusses the expanding application of CDFT in different subdisciplines of chemistry and the potential for future development.
Article
Chemistry, Multidisciplinary
Stefan M. Kohlbacher, Thierry Langer, Thomas Seidel
Summary: QSAR methods are commonly used in drug discovery, where pharmacophores provide advantageous properties for building quantitative SAR models that can generalize to different datasets with low requirements.
JOURNAL OF CHEMINFORMATICS
(2021)
Article
Engineering, Environmental
Mainak Chatterjee, Kunal Roy
Summary: This study developed three different mixture-Quantitative Structure-Activity Relationship (mixture-QSAR) models for three different bacterial species. Interspecies modeling was explored to find inter-correlation among the toxicity of the studied organisms, and quantitative structure activity-activity relationship (QSAAR) models were developed. All the models were validated using internal and external validation tests as suggested in the OECD guidelines.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Medicine, Legal
Samuel J. Belfield, Steven J. Enoch, James W. Firman, Judith C. Madden, Terry W. Schultz, Mark T. D. Cronin
Summary: In this study, previously published criteria for evaluating QSARs were rationalized into ten assessment components, which were used to assess twelve QSARs models and identify areas of high uncertainty such as data presentation, interpretability of mechanisms, toxicokinetics integration, and data relevance for regulatory purposes. By reducing uncertainties, the acceptability of QSARs was improved, providing the possibility to assess QSARs meaningfully and demonstrate their fitness-for-purpose against pre-defined criteria.
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2021)
Article
Engineering, Environmental
Yawei Liu, Yujia Tan, Zhiwen Cheng, Shiqiang Liu, Yuanyang Ren, Xuejun Chen, Maohong Fan, Zhemin Shen
Summary: QSAR modeling is a promising tool for guiding the development of environmental technologies. This study explores the characteristics and differences of six coagulation systems in removing dyes, revealing the dominant degradation processes and adsorption mechanisms.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Biochemistry & Molecular Biology
Ajaykumar Gandhi, Vijay Masand, Magdi E. A. Zaki, Sami A. Al-Hussain, Anis Ben Ghorbal, Archana Chapolikar
Summary: In this study, a quantitative structure-activity relationships (QSAR) model was developed for 219 in vitro MDA-MB-231 TNBC cell antagonists, identifying significant structural features governing anti-tumor activity. The GA-MLR methodology was utilized to build highly predictive QSAR models that adhered to OECD guidelines and demonstrated robust statistical parameters above threshold values. These validated QSAR models exhibit a balance of description and statistical approaches, proving their utility in the development of MDA-MB-231 TNBC cell antagonists.
Article
Biochemistry & Molecular Biology
Philipe de Oliveira Fernandes, Joao Paulo A. Martins, Eduardo B. de Melo, Renata Barbosa de Oliveira, Thales Kronenberger, Vinicius Goncalves Maltarollo
Summary: The study suggests that aliphatic substituents at the hydrazone moiety are crucial for the antifungal activity of thiazolylhydrazones. Modern techniques were used to create QSAR models with high predictive power, supporting the design of new antifungal compounds.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Physics, Multidisciplinary
Shalini Chaudhary, Hiteshi Tandon, Tanmoy Chakraborty
Summary: The study introduces an atomic polarizability model and demonstrates its effectiveness through empirical validation. Regression analysis on 96 atoms revealed that two of the four radii-based polarizability sets perform better when considering molecules. Additionally, the study computed molecular polarizability for various anesthetics, showing a significant correlation between computed and published data, supporting the efficacy of the model in predicting biological mechanisms.
JOURNAL OF THE KOREAN PHYSICAL SOCIETY
(2021)
Article
Chemistry, Physical
Poonam Yadav, Hiteshi Tandon, Babita Malik, Tanmoy Chakraborty
Summary: This study proposes a new method for calculating atomic hardness based on periodic relationships, successfully computing the hardness of 103 elements of the periodic table and satisfying the characteristic properties of the table. By using the Hardness Equalization Principle to calculate molecular hardness, a strong correlation is shown between the computed data and experimental results.
THEORETICAL CHEMISTRY ACCOUNTS
(2021)
Article
Chemistry, Physical
Prabhat Ranjan, Shayeri Das, Poonam Yadav, Hiteshi Tandon, Shalini Chaudhary, Babita Malik, Sandip Kumar Rajak, Vandana Suhag, Tanmoy Chakraborty
Summary: The study investigated the structure and properties of vanadium-doped gold nanoalloy clusters using density functional theory. It was found that neutral and anionic clusters tend to have planar structures, while cationic clusters exhibit three-dimensional geometries. Furthermore, cationic clusters have higher electronegativity, electrophilicity index, and dipole moment compared to neutral and anionic clusters.
THEORETICAL CHEMISTRY ACCOUNTS
(2021)
Article
Chemistry, Physical
Hiteshi Tandon, Tanmoy Chakraborty, Vandana Suhag
Summary: The research reveals the importance of magnetizability in chemical-magnetic interactions and computed values for atoms of 102 elements on the periodic table, establishing meaningful conclusions.
THEORETICAL CHEMISTRY ACCOUNTS
(2021)
Article
Chemistry, Multidisciplinary
Hiteshi Tandon, Martin Labarca, Tanmoy Chakraborty
Summary: The paper introduces an electronegativity model based on the FSGO method and polarizability, providing atomic electronegativity scales for 120 elements, which show marked periodicity and correlate well with other scales. The Electronegativity Equalization Principle is validated by the calculated data, and the model is successfully applied to compute Fermi energy for metal oxides. According to the literature, this is the first FSGO-polarizability based model of electronegativity.
Article
Chemistry, Multidisciplinary
Varsha Kumari, Tanupriya Singh, Saroj Devi, Hiteshi Tandon, Martin Labarca, Tanmoy Chakraborty
Summary: The study introduces a new model to calculate atomic electronegativity based on atomic hardness using the Floating spherical Gaussian orbital model. A new scale of electronegativity has been developed for 54 elements, which not only follows periodic trends but also correlates well with other electronegativity scales. The study effectively establishes the Electronegativity equalization principle and provides satisfactory predictions for internuclear bond distances of some molecular species.
JOURNAL OF MATHEMATICAL CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Hiteshi Tandon, Poonam Yadav, Tanmoy Chakraborty, Vandana Suhag
Summary: Chemical reactivity descriptors play a crucial role in predicting catalytic activity. By developing a quantitative structure-activity relationship (QSAR) model, the descriptors can be correlated with the catalytic activities of ruthenium complexes in olefin metathesis reactions. The study shows that complexes with bulky ligands exhibit higher catalytic activity, which is consistent with experimental observations.
JOURNAL OF ORGANOMETALLIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Swetha Sara Sabu, S. Jane Anto Simplica, Hiteshi Tandon, Tanmoy Chakraborty
Summary: The study presents a novel approach to calculate atomic hardness based on three periodic properties, demonstrating consistency with existing hardness scales and successfully establishing the Hardness Equalization Principle through computed molecular hardness.
Article
Chemistry, Multidisciplinary
Poonam Yadav, Hiteshi Tandon, Babita Malik, Vandana Suhag, Tanmoy Chakraborty
Summary: The study aims to identify the most reliable and universal scale of atomic radii by comparing various experimental and theoretical scales through computing physico-chemical atomic descriptors and molecular properties and comparing them with experimental values.
STRUCTURAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Saloni, Dimple Kumari, Hiteshi Tandon, Martin Labarca, Tanmoy Chakraborty
Summary: This work introduces new scales for computing atomic electronegativity values, which are based on atomic and covalent potential. The proposed models are developed using the Floating Spherical Gaussian Orbital method and show consistent results with periodic trends. The computed results also exhibit good correlation with existing scales. Additionally, the reliability of these new scales is further examined through the computation of internuclear bond distances and Fermi energies.
JOURNAL OF MATHEMATICAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Poonam Yadav, Hiteshi Tandon, Babita Malik, Tanmoy Chakraborty
Summary: This study develops a QSAR model based on nucleophilicity index for predicting the inhibitory activity of benzoquinone derivatives. The results demonstrate the reliability of using nucleophilicity index as a descriptor in inhibitory activity studies.
MONATSHEFTE FUR CHEMIE
(2022)
Article
Health Policy & Services
Hiteshi Tandon, Prabhat Ranjan, Tanmoy Chakraborty, Vandana Suhag
Summary: COVID-19, a novel coronavirus, poses a significant global threat with over a million infections and hundreds of thousands of deaths. Predicting future scenarios is crucial for prevention, healthcare preparedness, and decision making. A model has been developed to forecast COVID-19 cases in India, indicating that cases will continue to increase in the coming month. Statistical analysis suggests a minor increase in active cases when schools reopen. These prediction models will provide insight for government and medical personnel to plan and respond effectively.
JOURNAL OF HEALTH MANAGEMENT
(2022)
Article
Chemistry, Multidisciplinary
Hiteshi Tandon, Prabhat Ranjan, Tanmoy Chakraborty
Summary: In this study, a computational and theoretical analysis based on the Conceptual Density Functional Theory (CDFT) descriptors was conducted to explain the electronic properties and stability of heteronuclear metal dimers. The results showed that CuM-type dimers are the most stable, while LaM-type dimers are the least stable. The selected descriptors showed a reasonable correlation with the HOMO-LUMO gap.
JOURNAL OF THE INDIAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Dimple Kumari, Hiteshi Saloni, Hiteshi Tandon, Martin Labarca, Tanmoy Chakraborty
Summary: This study proposes a model based on the Floating Spherical Gaussian Orbital approach to calculate the electronegativity values of elements and validates the effectiveness of this model.
Article
Chemistry, Multidisciplinary
Hiteshi Tandon, Tanmoy Chakraborty, Vandana Suhag
Summary: The Minimum Magnetizability Principle has been introduced in Density Functional Theory, showing validity in 77% of reactions studied. Molecules with the lowest magnetizability tend to be the most stable, but the principle fails in the presence of hard species. The principle is comparable in reliability to the Minimum Electrophilicity Principle and may be useful in predicting reaction directions and stable geometrical arrangements.
ACTA CHIMICA SLOVENICA
(2021)