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Journal articles on the topic '20-QSAR'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

KHAN, MAJID SHABBIR, ZIYAUL HAQUE, AVISH D. MARU, and S. SURANA SANTOSH. "DEVELOPMENT OF 2D AND 3D QSAR MODELS OF THIAZOLE DERIVATIVES FOR ANTIMICROBIAL ACTIVITY." International Journal of Pharmaceutical Sciences and Drug Research 14, no. 02 (2020): 164–70. http://dx.doi.org/10.25004/ijpsdr.2022.140202.

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A series of 20 molecules of Aryl Thiazole derivatives reported in literature Khan M S et al (2009) were used for development of 2D and 3D QSAR models. The data set of 20 molecules were divided into training and test set in the ratio of 70:30, The biological activity was converted to logarithmic scale (pIC50) in mathematical operation mode of the software. The statistically significant 2D-QSAR models for G+ inhibition activity are r2 =0.9521 and q2 = 0.8619 and 3D QSAR results for internal (q2 = 0.8283,) and external (predictive r2 = 0.4868,) validation criteria. Thus, 3D QSAR models showed tha

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2

LU, Ai-jun, Zhen-shan ZHANG, Ming-yue ZHENG, Han-jun ZOU, Xiao-min LUO, and Hua-liang JIANG. "3D-QSAR study of 20 (S)-camptothecin analogs." Acta Pharmacologica Sinica 28, no. 2 (2007): 307–14. http://dx.doi.org/10.1111/j.1745-7254.2007.00477.x.

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3

Pawar, Smita J., Dhanashri Zope, and Amol P. Kale. "In-silico Studies of Heterocyclic Benzoxazole Derivatives as an Anticancer Agent: Molecular Docking, 2D and 3D QSAR." International Journal of Pharmaceutical Sciences and Drug Research 15, no. 06 (2023): 780–88. http://dx.doi.org/10.25004/ijpsdr.2023.150612.

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In-silico molecular docking studies and QSAR study of benzoxazole derivatives synthesized by Kakkar et al. was done. Comparative studies of docking of 5-flurouracil and 20 compounds revealed considerable interactions, indicating the affinity of newly synthesized compounds for thymidylate synthase. The statistically significant 2D-QSAR models were developed using a molecular design suite (VLifeMDS 4.6). The study was performed with 20 compounds (data set) using sphere exclusion (SE) algorithm, random selection and manual selection methods used for the division of the data set into training and

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4

Li, Min-Jie, Chen Jiang, Ming-Zong Li, and Tian-Pa You. "QSAR studies of 20(S)-camptothecin analogues as antitumor agents." Journal of Molecular Structure: THEOCHEM 723, no. 1-3 (2005): 165–70. http://dx.doi.org/10.1016/j.theochem.2005.03.001.

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5

Sawant, Ramesh L., Prashant D. Lanke, and Jyoti B. Wadekar. "Tyrosinase Inhibitory Activity, 3D QSAR, and Molecular Docking Study of 2,5-Disubstituted-1,3,4-Oxadiazoles." Journal of Chemistry 2013 (2013): 1–7. http://dx.doi.org/10.1155/2013/849782.

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In continuation with our research program, in search of potent enzyme tyrosinase inhibitor, a series of synthesized 2,5-disubstituted 1,3,4-oxadiazoles have been evaluated for enzyme tyrosinase inhibitory activity. Subsequently, 3D QSAR and docking studies were performed to find optimum structural requirements for potent enzyme tyrosinase inhibitor from this series. The synthesized 20 compounds of 2,5-disubstituted-1,3,4-oxadiazole series were screened for mushroom tyrosinase inhibitory activity at various concentrations by enzyme inhibition assay. The percentage enzyme inhibition was calculat

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6

Kirstgen, Michael, Simon Franz Müller, Kira Alessandra Alicia Theresa Lowjaga, et al. "Identification of Novel HBV/HDV Entry Inhibitors by Pharmacophore- and QSAR-Guided Virtual Screening." Viruses 13, no. 8 (2021): 1489. http://dx.doi.org/10.3390/v13081489.

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The hepatic bile acid transporter Na+/taurocholate co-transporting polypeptide (NTCP) was identified in 2012 as the high-affinity hepatic receptor for the hepatitis B and D viruses (HBV/HDV). Since then, this carrier has emerged as promising drug target for HBV/HDV virus entry inhibitors, but the synthetic peptide Hepcludex® of high molecular weight is the only approved HDV entry inhibitor so far. The present study aimed to identify small molecules as novel NTCP inhibitors with anti-viral activity. A ligand-based bioinformatic approach was used to generate and validate appropriate pharmacophor

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7

Santos, Kelton L. B. dos, Jorddy N. Cruz, Luciane B. Silva, et al. "Identification of Novel Chemical Entities for Adenosine Receptor Type 2A Using Molecular Modeling Approaches." Molecules 25, no. 5 (2020): 1245. http://dx.doi.org/10.3390/molecules25051245.

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Adenosine Receptor Type 2A (A2AAR) plays a role in important processes, such as anti-inflammatory ones. In this way, the present work aimed to search for compounds by pharmacophore-based virtual screening. The pharmacokinetic/toxicological profiles of the compounds, as well as a robust QSAR, predicted the binding modes via molecular docking. Finally, we used molecular dynamics to investigate the stability of interactions from ligand-A2AAR. For the search for A2AAR agonists, the UK-432097 and a set of 20 compounds available in the BindingDB database were studied. These compounds were used to ge

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8

Hansch, Corwin, and Rajeshwar P Verma. "20-(S)-Camptothecin Analogues as DNA Topoisomerase I Inhibitors: A QSAR Study." ChemMedChem 2, no. 12 (2007): 1807–13. http://dx.doi.org/10.1002/cmdc.200700138.

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9

Sawant, Ramesh L., and Prashant D. Lanke. "Microwave Assisted Synthesis and 3D QSAR Analysis of Analgesic Oxadiazoles." International Journal of Drug Design and Discovery 1, no. 4 (2024): 336–44. https://doi.org/10.37285/ijddd.1.4.8.

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In present work we report design, synthesis and evaluation of the analgesic activity of new 2, 5-disubstituted1, 3, 4-oxadiazoles. An ecofriendly method for the conversion of substituted benzoic acid hydrazides to 2, 5-disubstituted1, 3, 4-oxadiazoles in the presence of phosphorous oxychloride under the influence of microwave irradiation and conventional route has been described. The structures of oxadiazoles formed were confirmed by elemental and spectral analysis. In comparison with conventional microwave assisted method is simple, rapid and efficient. The title compounds were tested for ana

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10

Arief, Ihsanul, Ria Armunanto, and Bambang Setiaji. "STUDY ON ANTI-HIV ACTIVITY OF DIARYLANILINE DERIVATIVES USING QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR)." Indonesian Journal of Chemistry 13, no. 2 (2013): 129–35. http://dx.doi.org/10.22146/ijc.21295.

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Study on anti-HIV activity of diarylaniline derivative compounds by using quantitative structure-activity relationship (QSAR) has been done. The compounds structure and their anti-HIV activities were obtained from literature. Molecular and electronic parameters were calculated by Austin Model 1 (AM1), Parameterized Model 3 (PM3), Hartree-Fock (HF), and density functional theory (DFT) methods. QSAR analysis was performed using multilinear regression method. The result shows that HF method can produce the best model as follows:log EC50 = 46.418 + (99.360 × qC4) - (67.189 × qC9) - (278.869 × qC15

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11

Łapińska, Natalia, Jakub Szlęk, Adam Pacławski, and Aleksander Mendyk. "Machine Learning Tool for New Selective Serotonin and Serotonin–Norepinephrine Reuptake Inhibitors." Molecules 30, no. 3 (2025): 637. https://doi.org/10.3390/molecules30030637.

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Depression, a serious mood disorder, affects about 5% of the population. Currently, there are two groups of antidepressants that are the first-line treatment for depressive disorder: selective serotonin reuptake inhibitors and serotonin–norepinephrine reuptake inhibitors. The aim of the study was to develop Quantitative Structure–Activity Relationship (QSAR) models for serotonin (SERT) and norepinephrine (NET) transporters to predict the affinity and inhibition potential of new molecules. Models were developed using the Automated Machine Learning tool Mljar based on 80% of the dataset accordin

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12

Shalini, Singh. "In silico study on the carbonic anhydrase activators : Activation of the human transmembrane isozyme XIV useful in Alzheimer's disease with amino acids and amines." Journal of Indian Chemical Society Vol. 94, May 2017 (2017): 543–50. https://doi.org/10.5281/zenodo.5633489.

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QSAR & Cheminformatics Laboratory, Department of Chemistry, Bareilly College, Bareilly-243 001, Uttar Pradesh, India <em>E-mail </em>: shalinisingh_15@yahoo.com <em>Manuscript received 22 September 2016, revised 20 February 2017, accepted 21 February 2017</em> The quantitative structure activity relationships (QSAR) analysis on the activation of the human secretary isoform of the hCA XIV including a series of natural and non-natural amino acids and aromatic/heterocyclic amines are obtained. A heuristic algorithm is chosen as the best MLR equation in relation between the observed and the es

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Uttam, K. Tripathi, P. Pandey Indra, Barelia Laxmi, et al. "QSAR modeling of thymine based derivatives of HEPT series for anti-HIV compounds against HIV -1." Journal of Indian Chemical Society Vol. 89, Feb 2012 (2012): 239–46. https://doi.org/10.5281/zenodo.5758859.

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Department of Chemistry, D. A. V. (P.G.) College, Dehradun-248 001, Uttarakhand, India <em>E-mail</em> : uktripathi@hotmail.com Department of Chemistry, S.M.S. Govt., Model Science College, Gwalior, Madhya Pradesh, India Department of Chemistry, Bansthali Vidhyapeeth, Tank, Rajasthan, India <em>Manuscript received 17 January 2011, accepted 16 June 2011</em> We performed 2D QSAR studies upon a series of 78 HEPT analogues, inhibitors of HIV reverse transcriptase; using the QSAR that imply analysis of correlation and multilinear regression; a significant collection of descriptors (lipophilicity,

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14

Sirous, Hajar, Giuseppe Campiani, Simone Brogi, Vincenzo Calderone, and Giulia Chemi. "Computer-Driven Development of an in Silico Tool for Finding Selective Histone Deacetylase 1 Inhibitors." Molecules 25, no. 8 (2020): 1952. http://dx.doi.org/10.3390/molecules25081952.

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Histone deacetylases (HDACs) are a class of epigenetic modulators overexpressed in numerous types of cancers. Consequently, HDAC inhibitors (HDACIs) have emerged as promising antineoplastic agents. Unfortunately, the most developed HDACIs suffer from poor selectivity towards a specific isoform, limiting their clinical applicability. Among the isoforms, HDAC1 represents a crucial target for designing selective HDACIs, being aberrantly expressed in several malignancies. Accordingly, the development of a predictive in silico tool employing a large set of HDACIs (aminophenylbenzamide derivatives)

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15

Casañola-Martín, Gerardo M., Yovani Marrero-Ponce, Mahmud Tareq Hassan Khan, Francisco Torrens, Facundo Pérez-Giménez, and Antonio Rescigno. "Atom- and Bond-Based 2D TOMOCOMD-CARDD Approach and Ligand-Based Virtual Screening for the Drug Discovery of New Tyrosinase Inhibitors." Journal of Biomolecular Screening 13, no. 10 (2008): 1014–24. http://dx.doi.org/10.1177/1087057108326078.

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Two-dimensional atom- and bond-based TOMOCOMD-CARDD descriptors and linear discriminant analysis (LDA) are used in this report to perform a quantitative structure-activity relationship (QSAR) study of tyrosinase-inhibitory activity. A database of inhibitors of the enzyme is collected for this study, within 246 highly dissimilar molecules presenting antityrosinase activity. In total, 7 discriminant functions are obtained by using the whole set of atom- and bond-based 2D indices. All the LDA-based QSAR models show accuracies above 90% in the training set and values of the Matthews correlation co

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16

Iswanto, Ponco, Irvan Maulana Firdaus, Ahmad Fawwaz Dafaulhaq, Ahmad Ghifari Ramadhani, Maylani Permata Saputri, and Heny Ekowati. "Quantitative Structure-Activity Relationship of 3-Thiocyanate-1H-Indoles Derived Compounds as Antileukemia by AM1, PM3, and RM1 Methods." Jurnal Kimia Sains dan Aplikasi 26, no. 3 (2023): 109–17. http://dx.doi.org/10.14710/jksa.26.3.109-117.

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Cancer is a disease with fatal consequences; thus, searching for innovative compounds with anticancer properties remains an active pursuit. One of the highly promising candidates is a compound derived from 3-thiocyanato-1H-indoles. However, the number of derivative compounds is currently limited. A quantitative structure and activity relationship (QSAR) study was conducted on derivate compounds 3-thiocyanato-1H-indoles to establish equations that predict the anticancer activity of more effective derivatives. This study aims to compare the effectiveness of the AM1 (Austin Model 1), PM3 (Paramet

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17

Hajalsiddig, Tawassl Tajelsir Hassan, and Ahmed Elsadig Mohammed Saeed. "QSAR and molecular docking studies on 4-quinoline carboxylic acid derivatives as inhibition of vesicular stomatitis virus replication." European Journal of Chemistry 10, no. 1 (2019): 45–51. http://dx.doi.org/10.5155/eurjchem.10.1.45-51.1795.

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The current study describes the development of in silico models based on quantitative structure-activity relationship (QSAR) analysis has been performed on 4-quinoline carboxylic acid derivatives as inhibition capacity of vesicular stomatitis virus replication in Madin Darby canine kidney epithelial cells. A highly descriptive and predictive QSAR model was obtained through the calculation of alignment-independent descriptors using MOE 2009.10 software. For a training set of 20 compounds, the partial least squares analyses result in a model which displays a squared correlation coefficient (r2)

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18

Santos-Garcia, Letícia, Marco de Mecenas Filho, Kamil Musilek, Kamil Kuca, Teodorico Ramalho, and Elaine da Cunha. "QSAR Study of N-Myristoyltransferase Inhibitors of Antimalarial Agents." Molecules 23, no. 9 (2018): 2348. http://dx.doi.org/10.3390/molecules23092348.

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Malaria is a disease caused by protozoan parasites of the genus Plasmodium that affects millions of people worldwide. In recent years there have been parasite resistances to several drugs, including the first-line antimalarial treatment. With the aim of proposing new drugs candidates for the treatment of disease, Quantitative Structure–Activity Relationship (QSAR) methodology was applied to 83 N-myristoyltransferase inhibitors, synthesized by Leatherbarrow et al. The QSAR models were developed using 63 compounds, the training set, and externally validated using 20 compounds, the test set. Ten

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19

Kambo, Konan René, Koffi Charles Kouman, Ludovic Akonan, et al. "QSAR Modelling of Novel Coumarin Derivatives for MAO-B Inhibition." Journal of Pharmaceutical Research International 36, no. 10 (2024): 92–116. http://dx.doi.org/10.9734/jpri/2024/v36i107592.

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We report here the design of new inhibitors against human monoamine oxidase (hMAO-B) as potential treatment of Parkinson’s disease. We have completed computer-aided molecular design of MAO-B inhibitors by In situ modification of the reference crystal structure of 7-(3-chlorobenzyloxy)-4-(methylamino) methyl-coumarin cocrystallized (COU1) in complex with MAO-B (Protein Data Bank (PDB) entry code: 2v61) using MM-PB approach. A QSAR model built for a training set of 29 COUs with reported inhibitory activities (IC50exp) displayed a significant correlation between the computed relative Gibbs free e

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20

Kouman, Koffi Charles, Melalie Keita, Raymond Kre N’Guessan, et al. "Structure-Based Design and in Silico Screening of Virtual Combinatorial Library of Benzamides Inhibiting 2-trans Enoyl-Acyl Carrier Protein Reductase of Mycobacterium tuberculosis with Favorable Predicted Pharmacokinetic Profiles." International Journal of Molecular Sciences 20, no. 19 (2019): 4730. http://dx.doi.org/10.3390/ijms20194730.

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Background: During the previous decade a new class of benzamide-based inhibitors of 2-trans enoyl-acyl carrier protein reductase (InhA) of Mycobacterium tuberculosis (Mt) with unusual binding mode have emerged. Here we report in silico design and evaluation of novel benzamide InhA-Mt inhibitors with favorable predicted pharmacokinetic profiles. Methods: By using in situ modifications of the crystal structure of N-benzyl-4-((heteroaryl)methyl) benzamide (BHMB)-InhA complex (PDB entry 4QXM), 3D models of InhA-BHMBx complexes were prepared for a training set of 19 BHMBs with experimentally determ

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21

Olawole Y. Adeniran, Ayorinde O. Metibemu, and Samuel O. Boboye. "Virtual high-throughput screening (VHTS), three-dimensional quantitative structure- activity and relationship (3D-QSAR) and molecular docking studies of novel phyto-inhibtors of topoisomerase II alpha." GSC Biological and Pharmaceutical Sciences 15, no. 02 (2021): 072–82. http://dx.doi.org/10.30574/gscbps.2021.15.2.0099.

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Topoisomerase II alpha catalyses and guides the unknotting of DNA by creating double transient breaks in the DNA using a conserved tyrosine as the catalytic residue. Topoisomerase II alpha has been shown to be overexpressed in numerous types of cancers and it is a target for multiple chemotherapeutic agents. Many DNA topoisomerase inhibitors have been identified from natural sources and have been reviewed in many reports as anticancer agents. In the present study, a total of 240 phytochemicals characterized from four reported anticancer plants (Anacardium occidentale, Andrographis paniculata,

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22

Shome, Abhimannu, Pooja A. Chawla, Naresh K. Rangra, Volkan Eyupoglu, and Ravi Rawat. "MOLECULAR FIELD ANALYSIS AND DYNAMIC SIMULATION STUDIES OF 1,5-DISUBSTITUTED PYRAZOLINE-BASED MAO-A INHIBITORS FOR THE MANAGEMENT OF DEPRESSION." INDIAN DRUGS 61, no. 01 (2024): 18–37. http://dx.doi.org/10.53879/id.61.01.14236.

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Depression, along with grief and anxiety, is currently one of the most common mental illnesses. It was placed 25th among the major diseases. QSAR (CoMFA) of 37 compounds with MAO-A inhibitory activity yielded the most significant QSAR model, m.3, with r2 = 0.963, SDEC= 0.129, q2 = 0.742, SDEP= 0.34. Using the lead likeness matrix, thirty-seven 1,5-disubstituted MAO-A inhibitors were developed and tested based on the QSAR models. The top 13 compounds were identified. Furthermore, compound 2B (ΔG: -10.3 kcal mol-1, RMSD: 0.151 Å) was selected among the top 13 hits obtained from molecular docking

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23

Kai, Wang, Wang Li-Feng, Dai Zhi-Jun, Bai Lian-Yang, and Yuan Zhe-Ming. "QSAR modeling of E. coli promoters with parameters selected by binary matrix shuffling filter." Journal of Indian Chemical Society Vol. 91, Dec 2014 (2014): 2247–53. https://doi.org/10.5281/zenodo.5746371.

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Hunan Provincial Key Laboratory of Crop Germplasm Innovation and Utilization, Changsha 410128, P. R. China Hunan Provincial Key Laboratory for Biology and Control of Plant Diseases and Insect Pests, Changsha 410128, P. R. China <em>E-mail </em>: zhmyuan@sina.com Hunan Academy of Agricultural Sciences, Changsha 410125, P. R. China <em>Manuscript received online 06 June 2014, revised 01 July 2014, accepted 02 July 2014</em> The 1123 topological structure parameters of DNA bases were directly used as descriptors to characterize the sequence of 38 <em>E.</em> <em>coli</em> promoters. For the corre

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24

Kanth, Sivan Sree, Kotla Sai Abhishake, and Manga Vijjulatha. "Comparative Molecular Field Analysis (CoMFA) for Thiotetrazole Alkynylacetanilides, a Non-Nucleoside Inhibitor of HIV-1 Double Mutant K103N/Y181C Reverse Transcriptase." E-Journal of Chemistry 6, no. 3 (2009): 651–58. http://dx.doi.org/10.1155/2009/498285.

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Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are allosteric inhibitors of the HIV-1 reverse transcriptase. HIV-1 resistance to nucleoside RT inhibitors such as AZT can arise through mutations in the coding region of RT. Recently a series of thioterazolyl acetanilides were reported as potent inhibitors of HIV-1 wild type and double mutant K103N/Y181C reverse transcriptase. In the present study 3D quantitative structure activity relationship (3D QSAR) studies involving comparative molecular field analysis (CoFMA) were performed on 28 thiotetrazole alkynylacetanilides. CoMFA was perfo

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Alam, Sk Mahasin, Soma Samanta, Amit Kumar Halder, Soumya Basu та Tarun Jha. "Structural finding of R/S-3,4-dihydro-2,2-dimethyl-6-halo-4-(substituted phenylaminocarbonylamino)-2H-1-benzopyrans as selective pancreatic β-cells KATP-pβ channel openers". Canadian Journal of Chemistry 85, № 12 (2007): 1053–63. http://dx.doi.org/10.1139/v07-127.

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R/S-3,4-Dihydro-2,2-dimethyl-6-halo-4-(substituted phenylaminocarbonyl-amino)-2H-1-benzopyrans are pancreatic β-cells potassium (KATP-pβ) channel openers with inhibitory effect on insulin secretion. To find the more active and effective benzopyrans as selective potassium (KATP-pβ) channel openers towards the pancreatic tissues, quantitative structure–activity relationships (QSAR) study was performed using E-state and R-state indices along with Wang–Ford charges, n-octanol/water partition coefficient, molar refractivity, and indicator parameters. QSAR models were developed by statistical techni

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26

Ma, Jimei, Mingwei Ma, Linhao Sun, Zhen Zeng, and Hong Jiang. "Synthesis, Herbicidal Evaluation, and Structure-Activity Relationship of Benzophenone Oxime Ether Derivatives." Journal of Chemistry 2015 (2015): 1–8. http://dx.doi.org/10.1155/2015/435219.

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A novel series of benzophenone oxime ether derivatives with tertiary amine groups were synthesized and their herbicidal activities of 24 compounds againstOryza sativa, Sorghum sudanense, Brassica chinensis, andAmaranthus mangostanusL. were also evaluated. Most of these compounds exhibited significant inhibitory effect on root growth at 20 ppm. Based on the herbicidal activity data, computational Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) analysis and molecular docking were undertaken. CoMFA contour maps were generated for the design of benzophenone oxime ether ana

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Olawole, Y. Adeniran, O. Metibemu Ayorinde, and O. Boboye Samuel. "Virtual high-throughput screening (VHTS), three-dimensional quantitative structure- activity and relationship (3D-QSAR) and molecular docking studies of novel phyto-inhibtors of topoisomerase II alpha." GSC Biological and Pharmaceutical Sciences 15, no. 2 (2021): 072–82. https://doi.org/10.5281/zenodo.5017349.

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Topoisomerase II alpha catalyses and guides the unknotting of DNA by creating double transient breaks in the DNA using a conserved tyrosine as the catalytic residue. Topoisomerase II alpha has been shown to be overexpressed in numerous types of cancers and it is a target for multiple chemotherapeutic agents. Many DNA topoisomerase inhibitors have been identified from natural sources and have been reviewed in many reports as anticancer agents. In the present study, a total of 240 phytochemicals characterized from four reported anticancer plants (<em>Anacardium occidentale, Andrographis panicula

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Wang, Ting, Lili Tang, Feng Luan, and M. Natália D. S. Cordeiro. "Prediction of the Toxicity of Binary Mixtures by QSAR Approach Using the Hypothetical Descriptors." International Journal of Molecular Sciences 19, no. 11 (2018): 3423. http://dx.doi.org/10.3390/ijms19113423.

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Organic compounds are often exposed to the environment, and have an adverse effect on the environment and human health in the form of mixtures, rather than as single chemicals. In this paper, we try to establish reliable and developed classical quantitative structure–activity relationship (QSAR) models to evaluate the toxicity of 99 binary mixtures. The derived QSAR models were built by forward stepwise multiple linear regression (MLR) and nonlinear radial basis function neural networks (RBFNNs) using the hypothetical descriptors, respectively. The statistical parameters of the MLR model provi

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XU, Zonghuang. "Machine Learning-Based Quantitative Structure-Activity Relationship and ADMET Prediction Models for ERα Activity of Anti-Breast Cancer Drug Candidates". Wuhan University Journal of Natural Sciences 28, № 3 (2023): 257–70. http://dx.doi.org/10.1051/wujns/2023283257.

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Breast cancer is presently one of the most common malignancies worldwide, with a higher fatality rate. In this study, a quantitative structure-activity relationship (QSAR) model of compound biological activity and ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) properties prediction model were performed using estrogen receptor alpha (ERα) antagonist information collected from compound samples. We first utilized grey relation analysis (GRA) in conjunction with the random forest (RF) algorithm to identify the top 20 molecular descriptor variables that have the greatest influenc

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Żydek, Grażyna, and Elżbieta Brzezińska. "Development and Validation of Quantitative Structure-Activity Relationship Models for Compounds Acting on Serotoninergic Receptors." Scientific World Journal 2012 (2012): 1–11. http://dx.doi.org/10.1100/2012/157950.

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A quantitative structure-activity relationship (QSAR) study has been made on 20 compounds with serotonin (5-HT) receptor affinity. Thin-layer chromatographic (TLC) data and physicochemical parameters were applied in this study. RP2 TLC 60F254plates (silanized) impregnated with solutions of propionic acid, ethylbenzene, 4-ethylphenol, and propionamide (used as analogues of the key receptor amino acids) and their mixtures (denoted as S1–S7 biochromatographic models) were used in two developing phases as a model of drug-5-HT receptor interaction. The semiempirical method AM1 (HyperChem v. 7.0 pro

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NANTASENAMAT, CHANIN, THEERAPHON PIACHAM, TANAWUT TANTIMONGCOLWAT, THANAKORN NAENNA, CHARTCHALERM ISARANKURA-NA-AYUDHYA, and VIRAPONG PRACHAYASITTIKUL. "QSAR MODEL OF THE QUORUM-QUENCHING N-ACYL-HOMOSERINE LACTONE LACTONASE ACTIVITY." Journal of Biological Systems 16, no. 02 (2008): 279–93. http://dx.doi.org/10.1142/s021833900800254x.

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A quantitative structure-activity relationship (QSAR) study was performed to model the lactonolysis activity of N-acyl-homoserine lactone lactonase. A data set comprising of 20 homoserine lactones and related compounds was taken from the work of Wang et al. Quantum chemical descriptors were calculated using the semiempirical AM1 method. Partial least squares regression was utilized to construct a predictive model. This computational approach reliably reproduced the lactonolysis activity with high accuracy as illustrated by the correlation coefficient in excess of 0.9. It is demonstrated that t

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Saha, Supriyo, Mrityunjoy Acharya, and Prinsa. "2D QSAR Approach to Develop Newer Analogs as Melatonin Receptor Agonist." Dhaka University Journal of Pharmaceutical Sciences 15, no. 1 (2016): 7–19. http://dx.doi.org/10.3329/dujps.v15i1.29186.

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QSAR analysis was performed using 20 MT1 agonist and 18 MT2 agonist. MODI was 0.6373 in case of MT1 agonist and 0.6299 in case of MT2 agonist. QSAR model for MT1 receptor agonist was pKd = 16.24793(+/- 0.93539) +1.0924(+/-0.18831) ALogP -0.11399(+/-0.01383) apol +0.59876(+/-0.16599) C2SP3 -10.29435(+/-2.81413) E3p and for MT2 receptor agonist was pKd = 6.38692(+/-0.91098) +0.87139(+/-0.20258) ALogP -0.0351(+/-0.00542) AMR +3.33079 (+/-0.80377) SpMin6_Bhm +146.76208(+/-28.14492) VE2_Dt with statistical parameter as Q^2:0.79167, r^2 :0.88878, |r0^2-r'0^2|:0.04633,k:1.03159, [(r^2-r0^2)/r^2]:0.01

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Nemati rashtehroodi, Alireza, and Ghasem Ghasemi. "QSAR investigation on benzimidazole derivatives in Trichomonosisâ€™ disease." JOURNAL OF ADVANCES IN BIOTECHNOLOGY 4, no. 3 (2014): 461–68. http://dx.doi.org/10.24297/jbt.v4i3.4998.

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Globally trichomoniasis affects approximately 152 million people as of 2010 (2.2% of the population). It is more common in women (2.7%) than males (1.4%). The American Social Health Association estimates trichomoniasis affects 7.4 million previously unaffected Americans each year and is the most frequently presenting new infection of the common sexually transmitted diseases. On the pattern, QSAR study has been done on benzimidazole derivatives as potent inhibitors with trichomonicidal activity. Genetic algorithm (GA), artificial neural network (ANN), stepwise multiple linear regression (stepwi

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Kakali, De, Roy Kunal, Saha Achintya та Sengupta Chandana. "QSAR with electrotopological state atom index. Part-V†. Anti-inflammatory activity of 7α-halogenocorticosteroids and their derivatives". Journal of Indian Chemical Society Vol. 79, Jun 2002 (2002): 513–19. https://doi.org/10.5281/zenodo.5843589.

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Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata-700 032, India E-mail: csgjupt@yahoo.com kunalroy_in@yahoo.com Department of Chemical Technology, University of Calcutta, 92, A. P. C. Road, Kolkata-700 009, India E-mail : achintya_saha@yahoo.com <em>Manuscript received 31 January 2001, revised 27 July 2001, accepted 12 November 2001</em> The electrotopological state atom (ETSA) index is a structural descriptor encoding both electronic feature and topological environment of each skeletal atom of a molecule. The index

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Cox, Robert M., Mart Toots, Jeong-Joong Yoon, et al. "Development of an allosteric inhibitor class blocking RNA elongation by the respiratory syncytial virus polymerase complex." Journal of Biological Chemistry 293, no. 43 (2018): 16761–77. http://dx.doi.org/10.1074/jbc.ra118.004862.

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Respiratory syncytial virus (RSV) represents a significant health threat to infants and to elderly or immunocompromised individuals. There are currently no vaccines available to prevent RSV infections, and disease management is largely limited to supportive care, making the identification and development of effective antiviral therapeutics against RSV a priority. To identify effective chemical scaffolds for managing RSV disease, we conducted a high-throughput anti-RSV screen of a 57,000-compound library. We identified a hit compound that specifically blocked activity of the RSV RNA-dependent R

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Tejera, Eduardo, Cristian R. Munteanu, Andrés López-Cortés, Alejandro Cabrera-Andrade, and Yunierkis Pérez-Castillo. "Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 Mpro Protease." Molecules 25, no. 21 (2020): 5172. http://dx.doi.org/10.3390/molecules25215172.

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Wuhan, China was the epicenter of the first zoonotic transmission of the severe acute respiratory syndrome coronavirus clade 2 (SARS-CoV-2) in December 2019 and it is the causative agent of the novel human coronavirus disease 2019 (COVID-19). Almost from the beginning of the COVID-19 outbreak several attempts were made to predict possible drugs capable of inhibiting the virus replication. In the present work a drug repurposing study is performed to identify potential SARS-CoV-2 protease inhibitors. We created a Quantitative Structure–Activity Relationship (QSAR) model based on a machine learni

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Bieri, Cecile, Akori Esmel, Melalie Keita, et al. "Structure-Based Design and Pharmacophore-Based Virtual Screening of Combinatorial Library of Triclosan Analogues Active against Enoyl-Acyl Carrier Protein Reductase of Plasmodium falciparum with Favourable ADME Profiles." International Journal of Molecular Sciences 24, no. 8 (2023): 6916. http://dx.doi.org/10.3390/ijms24086916.

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Cost-effective therapy of neglected and tropical diseases such as malaria requires everlasting drug discovery efforts due to the rapidly emerging drug resistance of the plasmodium parasite. We have carried out computational design of new inhibitors of the enoyl-acyl carrier protein reductase (ENR) of Plasmodium falciparum (PfENR) using computer-aided combinatorial and pharmacophore-based molecular design. The Molecular Mechanics Poisson–Boltzmann Surface Area (MM-PBSA) complexation QSAR model was developed for triclosan-based inhibitors (TCL) and a significant correlation was established betwe

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Roy, Jinia Sinha, Kaushik Gupta, and Soumendra Nath Talapatra. "QSAR Modeling for Acute Toxicity Prediction in Rat by Common Painkiller Drugs." International Letters of Natural Sciences 52 (March 2016): 9–18. http://dx.doi.org/10.18052/www.scipress.com/ilns.52.9.

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Painkiller drugs or analgesics are potent pain reliever chemical agents, which are commonly used in pain therapy. Mathematical modeling by QSAR (quantitative structure activity relationship) methods are well known practices to determine predictive toxicity in biota. Now-a-days, an easy screening of chemicals, QSAR can be done by using several recommended softwares. The present study was carried out by using software namely T.E.S.T. (Toxicity estimation software tool) for rat oral LD50 (median lethal dose) predictive toxicity for common painkiller drugs. These painkiller drugs were selected as

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Roy, Jinia Sinha, Kaushik Gupta, and Soumendra Nath Talapatra. "QSAR Modeling for Acute Toxicity Prediction in Rat by Common Painkiller Drugs." International Letters of Natural Sciences 52 (March 11, 2016): 9–18. http://dx.doi.org/10.56431/p-a4m80d.

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Painkiller drugs or analgesics are potent pain reliever chemical agents, which are commonly used in pain therapy. Mathematical modeling by QSAR (quantitative structure activity relationship) methods are well known practices to determine predictive toxicity in biota. Now-a-days, an easy screening of chemicals, QSAR can be done by using several recommended softwares. The present study was carried out by using software namely T.E.S.T. (Toxicity estimation software tool) for rat oral LD50 (median lethal dose) predictive toxicity for common painkiller drugs. These painkiller drugs were selected as

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Chang, Len, and Chia Ming Chang. "A QSAR Study on the Persistence of Fungicides in the Environment." International Journal of Quantitative Structure-Property Relationships 4, no. 2 (2019): 100–116. http://dx.doi.org/10.4018/ijqspr.2019040105.

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The main purpose of this article is to investigate the persistence of fungicides in the environment. QSAR models using four types of reactivity descriptors were constructed to predict the degradation rate constants and examine chemical interactions, to further assess and classify the environmental risks of fungicides. Two major findings emerged. First, the model results show that the degradation in surface water of fungicides is mainly affected by the polarization. The maximum nucleophilic condensed local softness is the most important descriptor. Second, both polarization and chemical potenti

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Hinchliffe, Alan, Beatrice Nikolaidi, and Humberto Soscún Machado. "Density functional studies of the dipole polarizabilities of the linear polyacenes benzene through nonacene." Open Chemistry 3, no. 2 (2005): 361–69. http://dx.doi.org/10.2478/bf02476002.

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AbstractWe report Ab Initio studies of the electric dipole polarizability of the linear polyacene series benzene through nonacene. A number of Ab Initio studies were done at different levels of theory for benzene, with all remaining Ab Initio calculations being at the B3LYP/6-311G(2d, 1p)//B3LYP/6-311+G(2d, 1p) level of theory. We find that the NN tensor component shows a constant increment of 20 atomic units per ring. AM1 and QSAR-quality empirical calculations show poor absolute agreement with the Ab Initio results but given excellent statistical correlation coefficients with the Ab Initio v

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Sneha, Karmarkar, Joshi Shobha, Sharma Vimukta, and Khadikar Padmakar. "Correlation potential of Wiener vis-a-vis Szeged indices Anti-inflammatory activities of phenols." Journal of Indian Chemical Society Vol. 77, Sep 2000 (2000): 433–37. https://doi.org/10.5281/zenodo.5869967.

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Research Division, Laxmi Fumigation and Pest Control Pvt. Ltd., 3 Khatipura, Indore-452 007, India Department of Chemistry, Hoi kar Science College, Indore-452 00 I, India Department of Pharmacy, Maharaja Ranjit Singh College, Khandwa Road, Indore-452 001, India <em>Manuscript received 20 May 1999, revised 29 November 1999, accepted 5 May 2000</em> Szeged index is a newly introduced index whose use in developing structure-activity-property relationsbips is yet to be eotablished. The present paper deal\ with its application in developing quantitative structure-activity relationship (Q

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Juan, S. Gómez-Jeria, Robles-Navarro Andrés, and Soto-Martínez Valeria. "Quantum Chemical Analysis of the relationships between electronic structure and dopamine D1 and D5 receptor binding affinities in a series of 1-phenylbenzazepines." Chemistry Research Journal 6, no. 6 (2021): 128–44. https://doi.org/10.5281/zenodo.12091093.

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<strong>Abstract </strong>The Klopman-Peradejordi-Gómez QSAR equation was employed for searching formal quantitative relationships between the electronic structures of a group of 1-phenylbenzazepines and their affinities for the dopamine D<sub>1</sub> and D<sub>5</sub> receptors. The electronic structure was calculated with the Gaussian 16 software after a full geometry optimization. A linear multiple regression analysis was carried out by using the common skeleton approach and 20 local atomic reactivity indices per atom. Statistically significant relationships were found for both cases

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Cabezas, David, Thalía Delgado, Guisselle Sepúlveda, et al. "3D-QSAR Design of New Bcr-Abl Inhibitors Based on Purine Scaffold and Cytotoxicity Studies on CML Cell Lines Sensitive and Resistant to Imatinib." Pharmaceuticals 18, no. 6 (2025): 925. https://doi.org/10.3390/ph18060925.

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Background/Objectives: Bcr-Abl inhibitors such as imatinib have been used to treat chronic myeloid leukemia (CML). However, the efficacy of these drugs has diminished due to mutations in the kinase domain, notably the T315I mutation. Therefore, in this study, new purine derivatives were designed as Bcr-Abl inhibitors based on 3D-QSAR studies. Methods: A database of 58 purines that inhibit Bcr-Abl was used to construct 3D-QSAR models. Using chemical information from these models, a small group of new purines was designed, synthesized, and evaluated in Bcr-Abl. Viability assays were conducted on

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Wei, Yu, Wei Li, Tengfei Du, Zhangyong Hong, and Jianping Lin. "Targeting HIV/HCV Coinfection Using a Machine Learning-Based Multiple Quantitative Structure-Activity Relationships (Multiple QSAR) Method." International Journal of Molecular Sciences 20, no. 14 (2019): 3572. http://dx.doi.org/10.3390/ijms20143572.

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Human immunodeficiency virus type-1 and hepatitis C virus (HIV/HCV) coinfection occurs when a patient is simultaneously infected with both human immunodeficiency virus type-1 (HIV-1) and hepatitis C virus (HCV), which is common today in certain populations. However, the treatment of coinfection is a challenge because of the special considerations needed to ensure hepatic safety and avoid drug–drug interactions. Multitarget inhibitors with less toxicity may provide a promising therapeutic strategy for HIV/HCV coinfection. However, the identification of one molecule that acts on multiple targets

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Ferreira, Lapa, and Vale. "Combination of Gemcitabine with Cell-Penetrating Peptides: A Pharmacokinetic Approach Using In Silico Tools." Biomolecules 9, no. 11 (2019): 693. http://dx.doi.org/10.3390/biom9110693.

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Gemcitabine is an anticancer drug used to treat a wide range of solid tumors and is a first line treatment for pancreatic cancer. Our group has previously developed novel conjugates of gemcitabine with cell-penetrating peptides (CPP), and here we report some preliminary data regarding the pharmacokinetics of gemcitabine, two gemcitabine-CPP conjugates and respective CPP gathered from GastroPlus™, and analyze these results considering our previous evaluation of gemcitabine release and conjugates’ bioactivity. Additionally, seeking to shed some light on the relation between the penetration abili

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Bowen Yang, Limin Dang, Cong Chen, and Mingwang Li. "Regression Quantitative Structure-toxicity Relationship of Pesticides on Fishes." Rocznik Ochrona Środowiska 26 (July 9, 2024): 264–72. http://dx.doi.org/10.54740/ros.2024.026.

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Pesticide usage reaches several million metric tons annually worldwide, and the effects of pesticides on non-target species, such as various fishes in aquatic environments, have resulted in serious concerns. Predicting pesticide aquatic toxicity to fish is of great significance. In this paper, 20 molecular descriptors were successfully used to develop a regression quantitative structure-activity/toxicity relationship (QSAR/QSTR) model for the toxicity logLC50 of a large data set consisting of 1106 pesticides on fishes by using a general regression neural network (GRNN) algorithm. The optimal G

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Miličević, Ante, and Goran Šinko. "Evaluation of the Key Structural Features of Various Butyrylcholinesterase Inhibitors Using Simple Molecular Descriptors." Molecules 27, no. 20 (2022): 6894. http://dx.doi.org/10.3390/molecules27206894.

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In this study, we developed several QSAR models based on simple descriptors (such as topological and constitutional) to estimate butyrylcholinesterase (BChE) inhibition potency, pKi (or pIC50), of a set of 297 (289 after exclusion of outliers) structurally different compounds. The models were similar to the best model that we obtained previously for acetylcholinesterase AChE and were based on the valence molecular connectivity indices of second and third order (2χv and 3χv), the number of aliphatic hydroxyl groups (nOH), AlogP Ghose–Crippen octanol–water partition coeff. (logP), and O-060–atom

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Kumari, L. R. L. S., and W. R. P. Wijesinghe. "Computer-aided drug design to discover DNMT inhibitors from phytochemicals." Ceylon Journal of Science 53, no. 2 (2024): 275–90. http://dx.doi.org/10.4038/cjs.v53i2.8262.

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Inhibitors of DNA methyltransferase (DNMTs) are now a major family of epigenetic targets with therapeutic interest. However, only two cytosine analogues 5-azacytosine (azacytidine) and 20-deoxy-5-azacytidine (decitabine), have been approved as the most cutting-edge medications for treating epigenetic cancer with some restrictions. In this context, computational methods that rely on quantitative structure-activity relationship (QSAR) play a crucial role allowing us to predict the biological activity of potential molecules based on the theoretically calculated physicochemical properties of these

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Bueso-Bordils, Jose I., Gerardo M. Antón-Fos, Rafael Martín-Algarra, and Pedro A. Alemán-López. "Pharmacokinetic Equations Applied to Obtain New Topological Models in the Search of Antibacterial Compounds." Pharmaceuticals 18, no. 6 (2025): 865. https://doi.org/10.3390/ph18060865.

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Background: QSAR (Quantitative Structure–Activity Relationships) methods have been the basis for the design of new molecules with a certain activity. The great advantage of QSAR methods is that they can predict the pharmacological activity of compounds without the need to obtain or synthesize them previously. Currently, the development of antibiotic resistance by microorganisms is the most important issue in the treatment of infectious diseases. This elevated resistance is associated with expanded morbidity and mortality, as well as an increase in healthcare costs. The development of new molec

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