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Journal articles on the topic 'Quantitative relationships between chemical structure and biological activity'

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Published: 4 June 2021

Last updated: 17 February 2022

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1

Polster, Miroslav, Bohuslav Rittich, and Renata Žaludová. "Relationship between biological activity of phenols and their physico-chemical parameters." Collection of Czechoslovak Chemical Communications 51, no. 1 (1986): 241–48. http://dx.doi.org/10.1135/cccc19860241.

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The present work deals with the relationship between biological activities of differently substituted phenols and their physico-chemical parameters expressing the influence of hydrophobic, electronic and steric factors. The testing was performed with the fungi Trychophyton gypseum and Trychophyton gypseum var. Kaufman-Wolf and the yeast Candida albicans. Significant relationship between biological activity and pKA values was calculated. The interactions between individual factors as well as the influence of the position of substituents on quantitative structure-activity relationships are discu

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Katritzky, Alan R., Svetoslav Slavov, Maksim Radzvilovits, Iva Stoyanova-Slavova, and Mati Karelson. "Computational Chemistry Approaches for Understanding how Structure Determines Properties." Zeitschrift für Naturforschung B 64, no. 6 (2009): 773–77. http://dx.doi.org/10.1515/znb-2009-0625.

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The establishment of quantitative relationships between numerous molecular properties and chemical structures is now of great importance to society in understanding and improving environmental, medicinal and technological aspects of life. Quantitative structure-activity (property) relationships (QSA(P)R) relate physical, chemical, physico-chemical, technological and biological properties of compounds to their structure. A major factor driving the widespread use of QSP(A)R models is the rational estimation of properties of new compounds, without first synthesizing and testing them. Some of our

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Tosato, Maria Livia, Claudio Chiorboli, Lennart Eriksson, et al. "Quantitative Structure—Activity Relationships (QSARs): An Integrated Multivariate Approach for Risk Assessment Studies." Journal of the American College of Toxicology 9, no. 6 (1990): 629–38. http://dx.doi.org/10.3109/10915819009078768.

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The conditions and methods for constructing reliable QSARs are revised in relation to each component of a QSAR study: the selection of a training set out of a QSAR compatible series, the collection of data pertinent to the descriptors matrix (X) and to the effects matrix (Y), the analysis of data to connect X to Y by a regression model, and the validation of the model. In discussing these conditions, attention is given to the constraints that arise from the theoretical foundation of QSARs as analogy models of local validity and to the complexity and limited knowledge about the mechanisms of ac

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4

Achary, Patnala Ganga Raju. "Applications of Quantitative Structure-Activity Relationships (QSAR) based Virtual Screening in Drug Design: A Review." Mini-Reviews in Medicinal Chemistry 20, no. 14 (2020): 1375–88. http://dx.doi.org/10.2174/1389557520666200429102334.

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The scientists, and the researchers around the globe generate tremendous amount of information everyday; for instance, so far more than 74 million molecules are registered in Chemical Abstract Services. According to a recent study, at present we have around 1060 molecules, which are classified as new drug-like molecules. The library of such molecules is now considered as ‘dark chemical space’ or ‘dark chemistry.’ Now, in order to explore such hidden molecules scientifically, a good number of live and updated databases (protein, cell, tissues, structure, drugs, etc.) are available today. The sy

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Todorov, Milen. "Recent advances in computational chemistry for identification of ligands for biological receptors: interdisciplinary aspects." Medical Science Pulse 12, no. 1 (2018): 12–15. http://dx.doi.org/10.5604/01.3001.0011.6670.

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Background: Computational (in silico) methods, such as quantitative structure-activity relationships (QSARs) are already well recognized and used in many screening programs related to environmental, industrial and medical chemistry. The main idea of the QSAR is that there is a relationship between molecular structure and ultimate biological effect caused by a chemical compound. In this respect the approach could be used successfully for prediction of various biological endpoints caused by chemical compounds including receptor binding affinity. Aim of the study: In the current study the capabil

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Steinbach, Thomas, Samantha Gad-McDonald, Naomi Kruhlak, Mark Powley, and Nigel Greene. "(Q)SAR: A Tool for the Toxicologist." International Journal of Toxicology 34, no. 4 (2015): 352–54. http://dx.doi.org/10.1177/1091581815584914.

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A continuing education (CE) course at the 2014 American College of Toxicology annual meeting covered the topic of (Quantitative) Structure–Activity Relationships [(Q)SAR]. The (Q)SAR methodologies use predictive computer modeling based on predefined rules to describe the relationship between chemical structure and a chemical’s associated biological activity or statistical tools to find correlations between biologic activity and the molecular structure or properties of a compound. The (Q)SAR has applications in risk assessment, drug discovery, and regulatory decision making. Pressure within ind

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Duda-Seiman, Corina, Daniel Duda-Seiman, Dan Ciubotariu, and Mihai V. Putz. "QSAR by Minimal Topological Difference[s]: Post-Modern Perspectives." Current Medicinal Chemistry 27, no. 1 (2020): 42–53. http://dx.doi.org/10.2174/0929867326666190704124857.

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In the context of reconsidering the Quantitative Structure-Activity Relationship (QSAR) methods at the economical level, namely the optimization rules of OECD, the present review unfolds the key features of Minimal Sterical, Monte-Carlo and Minimal Topological Difference (MTD) methods, developed for quantitative treatment of the relations between biological activity of organic chemical compounds (drugs, pesticides, and so on) and their structures. The initial Minimal Steric Difference (MSD) is completed by the three-dimensional variant of the MTD method, being the last one referred to here, wh

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Buszewski, Bogusław, Petar Žuvela, Gulyaim Sagandykova, et al. "Mechanistic Chromatographic Column Characterization for the Analysis of Flavonoids Using Quantitative Structure-Retention Relationships Based on Density Functional Theory." International Journal of Molecular Sciences 21, no. 6 (2020): 2053. http://dx.doi.org/10.3390/ijms21062053.

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This work aimed to unravel the retention mechanisms of 30 structurally different flavonoids separated on three chromatographic columns: conventional Kinetex C18 (K-C18), Kinetex F5 (K-F5), and IAM.PC.DD2. Interactions between analytes and chromatographic phases governing the retention were analyzed and mechanistically interpreted via quantum chemical descriptors as compared to the typical ‘black box’ approach. Statistically significant consensus genetic algorithm-partial least squares (GA-PLS) quantitative structure retention relationship (QSRR) models were built and comprehensively validated.

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Schneider, Melanie, Jean-Luc Pons, Gilles Labesse, and William Bourguet. "In Silico Predictions of Endocrine Disruptors Properties." Endocrinology 160, no. 11 (2019): 2709–16. http://dx.doi.org/10.1210/en.2019-00382.

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Abstract Endocrine-disrupting chemicals (EDCs) are a broad class of molecules present in our environment that are suspected to cause adverse effects in the endocrine system by interfering with the synthesis, transport, degradation, or action of endogenous ligands. The characterization of the harmful interaction between environmental compounds and their potential cellular targets and the development of robust in vivo, in vitro, and in silico screening methods are important for assessment of the toxic potential of large numbers of chemicals. In this context, computer-aided technologies that will

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Dustigeer, Ghulam, Haidar Ali, Muhammad Imran Khan, and Yu-Ming Chu. "On multiplicative degree based topological indices for planar octahedron networks." Main Group Metal Chemistry 43, no. 1 (2020): 219–28. http://dx.doi.org/10.1515/mgmc-2020-0026.

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Abstract Chemical graph theory is a branch of graph theory in which a chemical compound is presented with a simple graph called a molecular graph. There are atomic bonds in the chemistry of the chemical atomic graph and edges. The graph is connected when there is at least one connection between its vertices. The number that describes the topology of the graph is called the topological index. Cheminformatics is a new subject which is a combination of chemistry, mathematics and information science. It studies quantitative structure-activity (QSAR) and structure-property (QSPR) relationships that

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Jevric, Lidija, Bratislav Jovanovic, Sonja Velimirovic, Aleksandra Tepic, Gordana Koprivica, and Nevena Misljenovic. "Application of lipophilicity parameters in QSRR analysis of newly synthesized s-triazine derivatives: Prediction of the retention behavior." Chemical Industry 65, no. 5 (2011): 533–40. http://dx.doi.org/10.2298/hemind110506036j.

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Considerable attention has been paid to the analysis of chemicals in the s-triazine group, due to their widespread use in agricultural chemistry and their subsequent impact on biological systems. For initial chemical screening of the activity of newly synthesized compounds, it is recommended to determine their lipophilicity and physico-chemical property in relation to biological activity. Lipophilicity is difficult to quantify. The most widely accepted measure of lipophilicity is the octanol-water partition coefficient. Measurement of the octanol-water partition coefficients is achieved by an

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Awad, Mohamed K., Eman A. El-Bastawissy, and Faten M. Atlam. "QSAR studies for the computational prediction of HMG-CoA reductase inhibitors by genetic function approximation technique." Canadian Journal of Chemistry 91, no. 4 (2013): 263–74. http://dx.doi.org/10.1139/cjc-2012-0379.

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Two-dimensional quantitative structure−activity relationship (2D-QSAR) models are useful in understanding how chemical structure is related to the biological activity of natural and synthetic chemicals. Also, they could be usefully employed for designing newer and better therapeutics. A 2D-QSAR study was performed for 52 compounds of a series of thiophenyl quinolines and α-asarone derivatives as potential hypocholesterolemic inhibitors using different types of physicochemical descriptors, which correlated significantly with the activity. Linear QSAR models were developed using multiple linear

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Stankovičová, M., Ž. Bezáková, P. Mokrý, P. Salát, M. Kočík, and J. Csöllei. "Study of physico-chemical properties of potential beta-adrenolytics." Acta Facultatis Pharmaceuticae Universitatis Comenianae 61, no. 2 (2014): 49–54. http://dx.doi.org/10.2478/afpuc-2014-0014.

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Abstract The aim of this paper is the study of physico-chemical properties of the chosen compounds, derivatives of 2-hydroxy-3-[2-(4-methoxyphenyl) ethylamino]propyl-4-[(alkoxycarbonyl)amino]benzoates and 2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propyl-4-[(alkoxycarbonyl) amino]benzoates with potential ultra-short beta-adrenolytic activity. The studied compounds are different in the position of the substituent on the benzene ring in the side chain as well as in the aromatic ring in position 4 with alkyl- (methylto butyl-) carbamate. The physico-chemical characteristics, for example, lipophil

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Liu, Ming, та Wen Xiang Hu. "Design, Synthesis and Biological Evaluation of Novel Fentanyl Analogues as Agonist of μ-Opioid Receptor". Applied Mechanics and Materials 217-219 (листопад 2012): 937–40. http://dx.doi.org/10.4028/www.scientific.net/amm.217-219.937.

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The research of our group focus on the studies of fentanyl analogues, which have potent analgesics free of side effects. Firstly, homology modeling, molecular docking, pharmacophore mapping, comparative molecular force field analysis(CoMFA), quantitative structure activity relationship(QSAR) studies and molecular dynamics(MD) simulations are applied in our research to gain a better understanding of the molecular interactions between the new fentanyl analogues(FA) and μ-opioid receptor(MOR), which provides a more rational design of targeting drugs. Secondly, chemical synthesis of novel compound

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Prabhu, S., M. Arulperumjothi, G. Murugan, V. M. Dhinesh, and J. P. Kumar. "On Certain Counting Polynomial of Titanium Dioxide Nanotubes." Nanoscience &Nanotechnology-Asia 9, no. 2 (2019): 240–43. http://dx.doi.org/10.2174/2210681208666180322120144.

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Background: In 1936, Polya introduced the concept of a counting polynomial in chemistry. However, the subject established little attention from chemists for some decades even though the spectra of the characteristic polynomial of graphs were considered extensively by numerical means in order to obtain the molecular orbitals of unsaturated hydrocarbons. Counting polynomial is a sequence representation of a topological stuff so that the exponents precise the magnitude of its partitions while the coefficients are correlated to the occurrence of these partitions. Counting polynomials play a vital

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Tichý, Miloň, Marián Rucki, Zdeněk Roth, et al. "Extrapolation of toxic indices among test objects." Interdisciplinary Toxicology 3, no. 4 (2010): 137–39. http://dx.doi.org/10.2478/v10102-010-0054-7.

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Extrapolation of toxic indices among test objectsOligochaetaTubifex tubifex, fish fathead minnow (Pimephales promelas), hepatocytes isolated from rat liver and ciliated protozoan are absolutely different organisms and yet their acute toxicity indices correlate. Correlation equations for special effects were developed for a large heterogeneous series of compounds (QSAR, quantitative structure-activity relationships). Knowing those correlation equations and their statistic evaluation, one can extrapolate the toxic indices. The reason is that a common physicochemical property governs the biologic

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Završnik, Davorka, Selma Špirtović, and Samija Muratović. "The 4-arylaminocoumarin derivatives log P values calculated according to Rekker's method." Bosnian Journal of Basic Medical Sciences 3, no. 4 (2003): 37–40. http://dx.doi.org/10.17305/bjbms.2003.3491.

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In the QSAR (quantitative structure-activity relationship) and QSPR (quantitative structure-property-activity relationship) study physico-chemical property, lipophilicity is used, to predict bioactivity of the newly synthesized coumarin compounds. Lipophilicity is a property of a molecule which depends on and can be changed by modifications in molecular structure. The parameter of the lipophilicity, partition coefficient (log P), is commonly used in drug designing and it is a numeric characteristic of lipophilicity of the examined substance, potential drug. The synthesis of 4-arylaminocoumarin

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Bumbăcilă, Bogdan, and Mihai V. Putz. "Neurotoxicity of Pesticides: The Roadmap for the Cubic Mode of Action." Current Medicinal Chemistry 27, no. 1 (2020): 54–77. http://dx.doi.org/10.2174/0929867326666190704142354.

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Pesticides are used today on a planetary-wide scale. The rising need for substances with this biological activity due to an increasing consumption of agricultural and animal products and to the development of urban areas makes the chemical industry to constantly investigate new molecules or to improve the physicochemical characteristics, increase the biological activities and improve the toxicity profiles of the already known ones. Molecular databases are increasingly accessible for in vitro and in vivo bioavailability studies. In this context, structure-activity studies, by their in silico -

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GINI, GIUSEPPINA, and EMILIO BENFENATI. "E-MODELLING: FOUNDATIONS AND CASES FOR APPLYING AI TO LIFE SCIENCES." International Journal on Artificial Intelligence Tools 16, no. 02 (2007): 243–68. http://dx.doi.org/10.1142/s0218213007003308.

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Life sciences, and biology in particular, are heavily impacted by the development of methods for data collection and data analysis. Taking advantage of the availability of data, modeling biological effects is becoming more and more popular and relevant in life sciences, due to the diffuse and wide use of information technology (IT) tools. IT is increasing the availability of models, the horizon and complexity of modeling activities, reaching new targets, and boosting "virtuality". Modeling, as any inductive activity, originates from two needs: to predict future outcomes using previous experien

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Pérez, Daniela, Maicol Ahumedo, Eileen Herrera, Catalina Vivas-Gomez, and Ricardo Vivas-Reyes. "Computational study of the interactions among structural analogues of acyl homoserine lactones (AHLs) and the Agrobacterium tumefaciens TraR binding site." F1000Research 8 (December 5, 2019): 2062. http://dx.doi.org/10.12688/f1000research.20793.1.

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Background: In the present investigation, relationships between a set of 34 analogues of N-acyl-L-homoserine lactones (AHL) and the TraR receptor were studied. The aim was to use molecular modeling as a strategy for elucidating important aspects of the mechanism of chemical signaling in the Gram-negative bacteria Agrobacterium tumefaciens, with the idea of identifying some of analogues’ structural characteristics and molecular interactions with the active site of the TraR receptor. Methods: For this purpose, we combine two molecular modeling strategies: molecular docking and three-dimensiona

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Wezel, Annemarie P. "Chemical and biological aspects of ecotoxicological risk assessment of ionizable and neutral organic compounds in fresh and marine waters: a review." Environmental Reviews 6, no. 2 (1998): 123–37. http://dx.doi.org/10.1139/a98-007.

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The effects of salinity and pH on the partitioning behaviour and toxicity of ionizable and neutral organics and organotin compounds in aquatic ecosystems are reviewed. The pH and pKa are of importance for the distribution over n-octanol and water (Dow) of ionizable compounds. Dow increases with salinity for ionized organics up to 3 times and for organotins up to 1000 times. Neutral acids partition more strongly to the phospholipids than their ions; however, differences are smaller than for Dow. For dissociated phenols, the distribution over the membrane and water (Dmw) depends on counterion co

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Goodarzi, Mohammad, Bieke Dejaegher, and Yvan Vander Heyden. "Feature Selection Methods in QSAR Studies." Journal of AOAC INTERNATIONAL 95, no. 3 (2012): 636–51. http://dx.doi.org/10.5740/jaoacint.sge_goodarzi.

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Abstract A quantitative structure-activity relationship (QSAR) relates quantitative chemical structure attributes (molecular descriptors) to a biological activity. QSAR studies have now become attractive in drug discovery and development because their application can save substantial time and human resources. Several parameters are important in the prediction ability of a QSAR model. On the one hand, different statistical methods may be applied to check the linear or nonlinear behavior of a data set. On the other hand, feature selection techniques are applied to decrease the model complexity,

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Posa, Mihalj, Milena Raseta та Ksenija Kuhajda. "A contribution to the study of hydrophobicity (lipophilicity) of bile acids with an emphasis on oxo derivatives of 5β-cholanoic acid". Chemical Industry 65, № 2 (2011): 115–21. http://dx.doi.org/10.2298/hemind100924071p.

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Due to their promotory action on the transport of some drugs through various membranes (lipophilic barriers), oxo derivatives of bile acids have recently been increasingly used in biopharmacy. These compounds exhibit also a lower membranolytic (toxic) activity than their hydroxy analogues. Because of that it is of special importance to find out the descriptors that would adequately describe the structure of bile acids and their biological activity and be used to model the quantitative structure-activity relationship. In view of this, the present work is concerned with the application of the ch

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Gupta, Ashish, Virender Kumar, and Polamarasetty Aparoy. "Role of Topological, Electronic, Geometrical, Constitutional and Quantum Chemical Based Descriptors in QSAR: mPGES-1 as a Case Study." Current Topics in Medicinal Chemistry 18, no. 13 (2018): 1075–90. http://dx.doi.org/10.2174/1568026618666180719164149.

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Quantitative Structure Activity Relationship (QSAR) is one of the widely used ligand based drug design strategies. Although a number of QSAR studies have been reported, debates over the limitations and accuracy of QSAR models are at large. In this review the applicability of various classes of molecular descriptors in QSAR has been explained. Protocol for QSAR model development and validation is presented. Here we discuss a case study on 7-Phenyl-imidazoquinolin-4(5H)-one derivatives as potent mPGES-1 inhibitors to identify crucial physicochemical properties responsible for mPGES-1 inhibition.

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Grant, Gariel G., Rachel R. Estrera, Narendra Pathak, et al. "Interactions of DEET and Novel Repellents With Mosquito Odorant Receptors." Journal of Medical Entomology 57, no. 4 (2020): 1032–40. http://dx.doi.org/10.1093/jme/tjaa010.

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Abstract The carboxamide N,N-di-ethyl-meta-toluamide (DEET) is the most effective and widely used insect repellent today. However, drawbacks concerning the efficacy and the safety of the repellent have led to efforts to design new classes of insect repellents. Through quantitative structure–activity relationships, chemists have discovered two chemical groups of novel repellents: the acylpiperidines and the carboxamides, with the acylpiperidines generally more potent in biological assays. Although the exact mechanism of action of DEET and other repellents has not yet been thoroughly elucidated,

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Kouka, Paraskevi, Grigoria Tsakiri, Dimitra Tzortzi, et al. "The Polyphenolic Composition of Extracts Derived from Different Greek Extra Virgin Olive Oils Is Correlated with Their Antioxidant Potency." Oxidative Medicine and Cellular Longevity 2019 (March 20, 2019): 1–13. http://dx.doi.org/10.1155/2019/1870965.

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Olive oil possesses a predominant role in the diet of countries around the Mediterranean basin, whereas it is a known constituent of several sectors of human culture. The polyphenolic composition of olive oil seems to be a key factor in its beneficial biological properties. Based on the above, the aim of this study was to correlate the polyphenolic composition of five extracts derived from a Greek olive oil variety with their antioxidant potency and antimutagenic activities in vitro with chemical-based techniques and cell culture-based assays. According to the results obtained, the polyphenol

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Dearden, John C. "The History and Development of Quantitative Structure-Activity Relationships (QSARs)." International Journal of Quantitative Structure-Property Relationships 1, no. 1 (2016): 1–44. http://dx.doi.org/10.4018/ijqspr.2016010101.

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It is widely accepted that modern QSAR began in the early 1960s. However, as long ago as 1816 scientists were making predictions about physical and chemical properties. The first investigations into the correlation of biological activities with physicochemical properties such as molecular weight and aqueous solubility began in 1841, almost 60 years before the important work of Overton and Meyer linking aquatic toxicity to lipid-water partitioning. Throughout the 20th century QSAR progressed, though there were many lean years. In 1962 came the seminal work of Corwin Hansch and co-workers, which

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Шатохина, С. Н., Д. С. Уварова, and В. Н. Шабалин. "New ideas about the course of nephrolithiasis." ZHurnal «Patologicheskaia fiziologiia i eksperimental`naia terapiia», no. 4() (November 21, 2018): 273–76. http://dx.doi.org/10.25557/0031-2991.2018.04.273-276.

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Актуальность. Среди урологических заболеваний одним из ведущих является нефролитиаз. Существует несколько теорий его возникновения, однако ряд аспектов, касающихся вероятных причин его возникновения и механизмов развития, остаются актуальными для исследования и в настоящее время. Цель: представить динамику нефролитиаза по структурам твёрдой фазы мочи с интерпретацией диагностического значения основных морфологических образований. Методы. Формирование твёрдофазных структур мочи осуществлялось методом клиновидной дегидратации (технология «Литос-Система»). Количественное распределение химических

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Pavlíková, Magdaléna, Ivan Lacko, Ferdinand Devínský, and Dušan Mlynarčík. "Quantitative Relationships Between Structure, Aggregation Properties and Antimicrobial Activity of Quaternary Ammonium Bolaamphiphiles." Collection of Czechoslovak Chemical Communications 60, no. 7 (1995): 1213–28. http://dx.doi.org/10.1135/cccc19951213.

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QSAR analysis employing Kubinyi's bilinear model was applied to examine the relationship between the structure (characterized by the lengths of the terminal hydrocarbon chain, m, and of the hydrocarbon spacer chain, y), lipophilicity (characterized by the chromatographic parameter Rm and aggregation properties expressed through the critical micellar concentration cK), and antimicrobial activity (characterized by the minimum inhibition concentration, MIC) of quaternary ammonium bolaamphiphiles. The log cK = f(m) dependence was found to be linear whereas the log (1/MIC) = f(m), log (1/MIC) = f(y

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Bushelev, S. N., and N. F. Stepanov. "Molecular Orbital Analysis and Quantitative Structure-Activity Relationships for the Anthracycline Antibiotics." Zeitschrift für Naturforschung C 44, no. 3-4 (1989): 212–16. http://dx.doi.org/10.1515/znc-1989-3-407.

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Abstract Semiempirical CNDO/2 calculations of the electronic and molecular structures have been carried out for six antitumor anthracycline antibiotics. The strong correlation between their biological activity and such molecular properties as chromophore dipole moment, energy of frontier orbitals, and steric volum es was found and the proper QSAR equations were constructed. The molecular mechanics model showed the weak dependence the DNA-intercalation energy on differences in chromophore constituents (C4 and C9 positions). The expression for the intercalation energy has also been obtained on

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Chakraborty, Kajal, Chakravarthi Devakumar, Shiv M. S. Tomar, and Rajendra Kumar. "Synthesis and Quantitative Structure−Activity Relationships of Oxanilates as Chemical Hybridizing Agents for Wheat (Triticum aestivumL.)‡." Journal of Agricultural and Food Chemistry 51, no. 4 (2003): 992–98. http://dx.doi.org/10.1021/jf025870+.

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Wassom, J. S. "Use of selected toxicology information resources in assessing relationships between chemical structure and biological activity." Environmental Health Perspectives 61 (September 1985): 287–94. http://dx.doi.org/10.1289/ehp.8561287.

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Kőmíves, Tamás, and Kriton K. Hatzios. "Chemistry and Structure-Activity Relationships of Herbicide Safeners." Zeitschrift für Naturforschung C 46, no. 9-10 (1991): 798–804. http://dx.doi.org/10.1515/znc-1991-9-1013.

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Abstract The discovery and commercial success of safeners against thiolcarbamate herbicide injury to corn has stimulated a rapid progress and opened new possibilities for further research and development in the last decade. Compounds with new chemistry, increased efficacy, and a broader selectivity spectrum were synthesized and developed for agricultural use. Structure-activity relationship studies helped to optimize their chemical properties and to understand their biological modes of action. Several examples indicate close similarity between chemical structures possessing herbicidal and safe

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Ienascu, Ioana M. C., Alfa Xenia Lupea, Dan Hadaruga, Nicoleta Hadaruga, and Iuliana M. Popescu. "The Antimicrobial Acitvity and Quantitative Structure - Biological Activity Relationships Evaluation of Some Novel 2-Hydroxybenzamide Derivatives." Revista de Chimie 59, no. 2 (2008): 247–54. http://dx.doi.org/10.37358/rc.08.2.1742.

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Based on our studies of the biological activity of 2-hydroxybenzamide derivatives, we evaluated the antimicrobial activity of some novel compounds from this class (esters, hydrazides, hydrazones), against bacterial (Escherichia coli, Staphylococcus aureus, Bacillus subtilis, Bacillus cereus) and fungical (Sacharomyces cerevisiae, Candida albicans) strains using the disc-diffusion method under standard conditions. It was found that all tested compounds present a good activity against the tested microorganisms and they were more active against Candida albicans. The established minimum inhibitory

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Badawy, Mohamed E. I., Entsar I. Rabea, and Samir A. M. Abdelgaleil. "Studies on the EC50 of Natural Monoterpenes as Fungal Inhibitors with Quantitative Structure-Activity Relationships (QSARs)." Natural Products Journal 10, no. 1 (2020): 44–60. http://dx.doi.org/10.2174/2210315509666190117150153.

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Background:Monoterpenes are the main constituents of the essential oils obtained from plants. These natural products offered wide spectra of biological activity and extensively tested against microbial pathogens and other agricultural pests.Methods:Antifungal activity of 10 monoterpenes, including two hydrocarbons (camphene and (S)- limonene) and eight oxygenated hydrocarbons ((R)-camphor, (R)-carvone, (S)-fenchone, geraniol, (R)-linalool, (+)-menthol, menthone, and thymol), was determined against fungi of Alternaria alternata, Botrytis cinerea, Botryodiplodia theobromae, Fusarium graminearum,

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Li, Yi-Xia, Abdul Rauf, Muhammad Naeem, Muhammad Ahsan Binyamin, and Adnan Aslam. "Valency-Based Topological Properties of Linear Hexagonal Chain and Hammer-Like Benzenoid." Complexity 2021 (April 22, 2021): 1–16. http://dx.doi.org/10.1155/2021/9939469.

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Topological indices are quantitative measurements that describe a molecule’s topology and are quantified from the molecule’s graphical representation. The significance of topological indices is linked to their use in QSPR/QSAR modelling as descriptors. Mathematical associations between a particular molecular or biological activity and one or several biochemical and/or molecular structural features are QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships). In this paper, we give explicit expressions of two recently defined novel ev-degre

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Mager, Peter, and Robert Reinhardt. "Comparison of neural network and regression models in molecular simulation of relationships between chemical structure and biological activity." Molecular Simulation 28, no. 3 (2002): 287–94. http://dx.doi.org/10.1080/08927020290014385.

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Wols, B. A., and D. Vries. "On a QSAR approach for the prediction of priority compound degradation by water treatment processes." Water Science and Technology 66, no. 7 (2012): 1446–53. http://dx.doi.org/10.2166/wst.2012.328.

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Emerging (chemical) substances are increasingly found in water sources and must be removed by water treatment systems. However, the treatment efficiency regarding these substances is often unknown. A promising approach is using QSARs (quantitative structure activity relationships) or QSPRs (quantitative structure property relationships) to correlate the existing knowledge of a compound's chemical structure to water treatment process properties, such as a biological activity or physico-chemical property. As UV/H2O2 treatment of water is an important barrier against priority pollutants, a QSAR m

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Smyth, D. G. "60 YEARS OF POMC: Lipotropin and beta-endorphin: a perspective." Journal of Molecular Endocrinology 56, no. 4 (2016): T13—T25. http://dx.doi.org/10.1530/jme-16-0033.

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Many important fields of research had a humble origin. In the distant past, A J P Martin’s discovery that amino acids could be separated by paper chromatography and Moore and Stein’s use of columns for quantitative amino acid analysis provided the first steps towards the determination of structure in complex biologically active molecules. They opened the door to reveal the essential relationship that exists between structure and function. In molecular endocrinology, for example, striking advances have been made by chemists with their expertise in the identification of structure working with bi

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Li, Xian Chao, Hong Zong Si, Hua Gao, Hong Lin Zhai, and Yun Bo Duan. "Quantitative Structure Activity Relationship of New 7-Oxycoumarin Derivatives as Potent and Selective Monoamine Oxidase a Inhibitors." Advanced Materials Research 798-799 (September 2013): 1109–12. http://dx.doi.org/10.4028/www.scientific.net/amr.798-799.1109.

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New series of 4-methyl and 3,4-dimethyl-7-oxycoumarin derivatives showed in vitro high anity and selectivity toward MAO-A isoenzyme. To build the quantitative structure-activity relationships (QSAR) between the molecular structures and the inhibitory of 32 compounds, and to further discuss the structural factors that influenced the selectivity of compounds. The topological, constitutional, geometrical, electrostatic and quantum-chemical descriptors of 32 compounds were calculated by CODESSA, and these descriptors were preselected with the heuristic method (HM). As a result, the four descriptor

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Guirao, Juan L. G., Muhammad Imran, Muhammad Kamran Siddiqui, and Shehnaz Akhter. "On Valency-Based Molecular Topological Descriptors of Subdivision Vertex-Edge Join of Three Graphs." Symmetry 12, no. 6 (2020): 1026. http://dx.doi.org/10.3390/sym12061026.

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In the studies of quantitative structure–activity relationships (QSARs) and quantitative structure–property relationships (QSPRs), graph invariants are used to estimate the biological activities and properties of chemical compounds. In these studies, degree-based topological indices have a significant place among the other descriptors because of the ease of generation and the speed with which these computations can be accomplished. In this paper, we give the results related to the first, second, and third Zagreb indices, forgotten index, hyper Zagreb index, reduced first and second Zagreb indi

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Azambre, Bruno, Mouheb Chebbi, and Nagham Ibrahim. "Structure–Activity Relationships between the State of Silver on Different Supports and Their I2 and CH3I Adsorption Properties." Nanomaterials 11, no. 5 (2021): 1300. http://dx.doi.org/10.3390/nano11051300.

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In this study, the performances of silver-impregnated adsorbents prepared from different host supports (SBA-15, alumina, ceria, and faujasite Y zeolite) and calcined or not at 500 °C (1 h) were compared for the capture of I2 and CH3I. By keeping the silver content rather similar (about 15–17 wt %) among the sorbents, it was possible to assess the effect of silver dispersion and speciation on the adsorption capacities measured for both adsorbates. In a first part, several characterization techniques (XRD, DRS-UV-Vis, TEM, etc.) were used to probe the state of silver in the calcined and non-calc

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Xu, Peng, Mehran Azeem, Muhammad Mubashir Izhar, Syed Mazhar Shah, Muhammad Ahsan Binyamin, and Adnan Aslam. "On Topological Descriptors of Certain Metal-Organic Frameworks." Journal of Chemistry 2020 (November 12, 2020): 1–12. http://dx.doi.org/10.1155/2020/8819008.

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Topological indices are numerical numbers that represent the topology of a molecule and are calculated from the graphical depiction of the molecule. The importance of topological indices is due to their use as descriptors in QSPR/QSAR modeling. QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships) are mathematical correlations between a specified molecular property or biological activity and one or more physicochemical and/or molecular structural properties. In this paper, we give explicit expressions of some degree-based topological in

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Prabhu, S., and M. Arulperumjothi. "ON CERTAIN TOPOLOGICAL INDICES OF BENZENOID COMPOUNDS." JOURNAL OF ADVANCES IN CHEMISTRY 13, no. 8 (2017): 6406–12. http://dx.doi.org/10.24297/jac.v13i8.5747.

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Drug discovery is mainly the result of chance discovery and massive screening of large corporate libraries of synthesized or naturally-occurring compounds. Computer aided drug design is an approach to rational drug design made possible by the recent advances in computational chemistry in various fields of chemistry, such as molecular graphics, molecular mechanics, quantum chemistry, molecular dynamics, library searching, prediction of physical, chemical, and biological properties.Â The structure of a chemical compound can be represented by a graph whose vertex and edge specify the atom and bon

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Kawczak, Piotr, Leszek Bober, and Tomasz Bączek. "Activity Evaluation and Selection of Some Classes of Antibiotics with the use of Semi-Empirical Quantum Mechanics and Quantitative Structure- Activity Relationships Approach." Combinatorial Chemistry & High Throughput Screening 22, no. 2 (2019): 97–112. http://dx.doi.org/10.2174/1386207322666190425144209.

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Background: A set of β-lactam antibiotics, aminoglycoside antibiotics, and tetracycline antibiotics were proposed and analyzed with the use of Quantitative Structure-Activity Relationships (QSAR) method. Objective: The characterization of selected antimicrobial compounds in terms of both physicochemical and pharmacological on the basis of calculations of quantum mechanics and possessed biological activity data. Methods: During the study, Multiple Linear Regression (MLR) supported with Factor Analysis (FA) and Principal Component Analysis (PCA) was made, as the types of proposed chemometric app

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Tejchman, Waldemar, Bartosz Orwat, Izabela Korona-Głowniak, et al. "Highly efficient microwave synthesis of rhodanine and 2-thiohydantoin derivatives and determination of relationships between their chemical structures and antibacterial activity." RSC Advances 9, no. 67 (2019): 39367–80. http://dx.doi.org/10.1039/c9ra08690k.

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Sun, Ping, Shu Mei Gao, Hiu Liu, and Jian Ting Chen. "QSAR Analyzes for the Predictive Toxicity of Substituted Phenols and Anilines to Fish (carp)." Applied Mechanics and Materials 295-298 (February 2013): 109–12. http://dx.doi.org/10.4028/www.scientific.net/amm.295-298.109.

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A quantitative structure-activity relationship (QSAR) study for predicting the acute toxicity 96h - LC50 values of substituted anilines and phenols to carp is presented in this work. For this, the descriptors were obtained with DFT method at the B3LYP/6-311G** level using the Gaussian 03 software package. Afterwards the obtained parameters were taken as theoretical descriptors to establish a QSAR model for predicting -lgLC50. The model contains two variables, energy of the highest occupied molecular orbital (EHOMO) and energy of the lowest unoccupied molecular orbital (ELUMO), which suggest th

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Wu, Chi-Lin, Shih-Chang Chien, Sheng-Yang Wang, Yueh-Hsiung Kuo, and Shang-Tzen Chang. "Structure-activity relationships of cadinane-type sesquiterpene derivatives against wood-decay fungi." Holzforschung 59, no. 6 (2005): 620–27. http://dx.doi.org/10.1515/hf.2005.100.

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Abstract Cadinane-type sesquiterpenes have a wide spectrum of biological activity, but their use as wood preservatives and the structure-activity relationships of their derivatives have not yet been reported. A total of 13 compounds were synthesized from T-cadinol, T-muurolol, and α-cadinol and their chemical structures were confirmed by IR, MS, and 1H and 13C NMR. The antifungal properties of 16 compounds against three wood-decay fungi were evaluated in vitro. α-Cadinol showed strong antifungal activity against Lenzites betulina, Trametes versicolor, and Laetiporus sulphureus (total mean IC50

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Abdel-Mottaleb, Yousra, and M. S. A. Abdel-Mottaleb. "Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives." Journal of Chemistry 2016 (2016): 1–12. http://dx.doi.org/10.1155/2016/5134732.

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Molecular modeling results reported in this paper are crucial in highlighting the quantitative relationship between the optimized structure and computed molecular properties related to four newly synthesized uracil derivatives with promising biological potential as anticancer bioactive agents. Moreover, 5-fluorouracil (5-FU) and its tautomers and thiouracils molecular properties are studied and correlated with their biological activities. The great medical importance of these and similar molecular systems requires research on their quantitative structure-activity relationships (QSAR) in order

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Baláž, Štefan, Ernest Šturdík, Regina Ujhelyová, et al. "Biologically Important Physicochemical Properties of Kojic Acid Derivatives." Collection of Czechoslovak Chemical Communications 58, no. 3 (1993): 693–701. http://dx.doi.org/10.1135/cccc19930693.

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Physicochemical properties (hydrophobicity, acidity, metal complexing ability), which are expected to play a role in biological activity of kojic acid derivatives, were determined for 35 compounds. The structure-property relationship were analysed with the aim to predict the properties of new derivatives and to obtain the data for formulation of quantitative structure-time-activity relationships. Linear correlations were found between hydrophobicity expressed as decadic logarithm of the 1-octanol/buffer partition coefficient and the sum of fragment constants and correlation factors according t

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