Log in

Relevant bibliographies by topics / Three-Dimensional Quantitative Structure-Activity and Relationship (3D-QSAR) / Journal articles

To see the other types of publications on this topic, follow the link: Three-Dimensional Quantitative Structure-Activity and Relationship (3D-QSAR).

Journal articles on the topic 'Three-Dimensional Quantitative Structure-Activity and Relationship (3D-QSAR)'

Author: Grafiati

Published: 4 June 2025

Last updated: 1 August 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 journal articles for your research on the topic 'Three-Dimensional Quantitative Structure-Activity and Relationship (3D-QSAR).'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse journal articles on a wide variety of disciplines and organise your bibliography correctly.

1

Du, Qi-Shi, Ri-Bo Huang, Yu-Tuo Wei, Li-Qin Du, and Kuo-Chen Chou. "Multiple field three dimensional quantitative structure–activity relationship (MF-3D-QSAR)." Journal of Computational Chemistry 29, no. 2 (2007): 211–19. http://dx.doi.org/10.1002/jcc.20776.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Raunio, Hannu, Laura Korhonen, Miia Turpeinen, et al. "Three-dimensional quantitative structure–activity relationship (3D-QSAR) analysis of CYP2B6 enzyme." Toxicology Letters 164 (September 2006): S66. http://dx.doi.org/10.1016/j.toxlet.2006.06.137.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Zhao, Manman, Lin Wang, Linfeng Zheng, et al. "2D-QSAR and 3D-QSAR Analyses for EGFR Inhibitors." BioMed Research International 2017 (2017): 1–11. http://dx.doi.org/10.1155/2017/4649191.

Full text

Abstract:

Epidermal growth factor receptor (EGFR) is an important target for cancer therapy. In this study, EGFR inhibitors were investigated to build a two-dimensional quantitative structure-activity relationship (2D-QSAR) model and a three-dimensional quantitative structure-activity relationship (3D-QSAR) model. In the 2D-QSAR model, the support vector machine (SVM) classifier combined with the feature selection method was applied to predict whether a compound was an EGFR inhibitor. As a result, the prediction accuracy of the 2D-QSAR model was 98.99% by using tenfold cross-validation test and 97.67% b

APA, Harvard, Vancouver, ISO, and other styles

4

Sugumar, Shobana. "VIRTUAL SCREENING, PHARMACOPHORE MODELING, AND QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP STUDIES ON HISTAMINE 4 RECEPTOR." Asian Journal of Pharmaceutical and Clinical Research 10, no. 12 (2017): 150. http://dx.doi.org/10.22159/ajpcr.2017.v10i12.19991.

Full text

Abstract:

Objective: To find out novel inhibitors for histamine 4 receptor (H4R), the target for various allergic and inflammatory pathophysiological conditions.Methods: Homology modeling of H4R was performed using easy modeler and validated using structure analysis and verification server, and with the modeled structure, virtual screening, pharmacophore modeling, and quantitative structure activity relationship (QSAR) studies were performed using the Schrodinger 9.3 software.Results: Among all the synthetic and natural ligands, hesperidin, vitexin, and diosmin were found to have the highest dock score,

APA, Harvard, Vancouver, ISO, and other styles

5

Jagdale, Deepali M., and Ramaa C. S. "QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS OF NOVEL PYRAZOLINE DERIVATIVES USING K NEAREST NEIGHBOUR MOLECULAR FIELD ANALYSIS METHOD." International Journal of Pharmacy and Pharmaceutical Sciences 9, no. 12 (2017): 87. http://dx.doi.org/10.22159/ijpps.2017v9i12.19401.

Full text

Abstract:

Objective: Malonyl CoA decarboxylase (MCD) enzyme plays important role in fatty acid and glucose oxidation. Inhibition of MCD might turn to a novel approach to treat ischemia. The main objective of this research article was to develop a novel pharmacophore for enhanced activity.Methods: Three-dimensional quantitative structure-activity relationships (3D-QSAR) was performed for pyrazoline derivatives as MCD inhibitors using VLife MDS 4.6 software. The QSAR model was developed using the stepwise 3D-QSAR kNN-MFA method.Results: The statistical results generated from kNN-MFA method indicated the s

APA, Harvard, Vancouver, ISO, and other styles

6

Khalid, Ali Qusay, Vasudeva Rao Avupati, Husniza Hussain, and Tabarek Najeeb Zaidan. "Computational Atom-based Three-Dimensional Quantitative Structure-Activity Relationship (3D QSAR) Model for Predicting Anti-Dengue Agents." Research Journal of Biotechnology 16, no. 10 (2021): 50–58. http://dx.doi.org/10.25303/1610rjbt5058.

Full text

Abstract:

Dengue fever is a viral infection spread by the female mosquito Aedes aegypti. It is a virus spread by mosquitoes found all over the tropics with risk levels varying depending on rainfall, relative humidity, temperature and urbanization. There are no specific medications that can be used to treat the condition. The development of possible bioactive ligands to combat Dengue fever before it becomes a pandemic is a global priority. Few studies on building three-dimensional quantitative structure-activity relationship (3D QSAR) models for anti-dengue agents have been reported. Thus, we aimed at bu

APA, Harvard, Vancouver, ISO, and other styles

7

Choudhari, Prafulla, Manish Bhatia, Sujit Desai, and Santosh Kumbhar. "3D QSAR, Pharmacophore Identification of 5-Azaindole Derivatives as Factor VIIa Inhibitors." International Journal of Drug Design and Discovery 5, no. 1 (2025): 1285–88. https://doi.org/10.37285/ijddd.5.1.6.

Full text

Abstract:

The current manuscript deals with the three-dimensional quantitative structure-activity relationship (3D-QSAR) and pharmacophore identification studies on 33 substituted azaindole derivatives as factor VIIa inhibitors.

APA, Harvard, Vancouver, ISO, and other styles

8

Bradley, Mary, and Chris L. Waller. "Polarizability Fields for Use in Three-Dimensional Quantitative Structure−Activity Relationship (3D-QSAR)." Journal of Chemical Information and Computer Sciences 41, no. 5 (2001): 1301–7. http://dx.doi.org/10.1021/ci0004659.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Chandrasekaran, Vasudevan, Georgia B. McGaughey, Chester J. Cavallito, and J. Phillip Bowen. "Three-dimensional quantitative structure–activity relationship (3D-QSAR) analyses of choline acetyltransferase inhibitors." Journal of Molecular Graphics and Modelling 23, no. 1 (2004): 69–76. http://dx.doi.org/10.1016/j.jmgm.2004.04.002.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Choudhari, Prafulla B., Kundan B. Ingale, Neela M. Bhatia, Manish S. Bhatia, Deepak B. Sangale, and Ramesh L. Sawant. "Two and Three-Dimensional Quantitative Structure-Activity Relationship Analysis on A Series of Anthelmintics." International Journal of Drug Design and Discovery 1, no. 4 (2024): 325–30. https://doi.org/10.37285/ijddd.1.4.6.

Full text

Abstract:

A 2D and 3D quantitative structure activity relationship (QSAR) analysis has been performed on a data set of 29 bezothiazole derivatives as Anthelmintics. Several types of descriptors including topological, spatial, thermodynamic, information content and E-state indices have been used to derive a quantitative relationship between the Anthelmintics activity and structural properties. Statistically significant models was obtained with the descriptors The model was also tested successfully for external validation criteria. The model is not only able to predict the activity of new compounds but al

APA, Harvard, Vancouver, ISO, and other styles

11

B.V.S, Suneel Kumar, Jagarlapudi A. R. P. Sarma, and Lakshmi Narasu. "3D-QSAR studies on Pyrido[2,3-d]pyrimidine Derivatives as Fibroblast Growth Factor Receptor 1 Inhibitors: Application of Molecular Field Analysis (MFA)." International Journal of Drug Design and Discovery 2, no. 4 (2024): 619–32. https://doi.org/10.37285/ijddd.2.4.2.

Full text

Abstract:

Three-dimensional quantitative structure–activity relationship (3D-QSAR) models were developed for 77 pyrido[2,3-d]pyrimidines derivatives, inhibiting fibroblast growth factor receptor 1 (FGFR1). The QSAR model was developed using 56 compounds and its predictive ability was assessed using a test set of 21 compounds. The predictive 3D-QSAR models have conventional r2 values of 0.920 for MFA and the cross-validated coefficient r2cv values of 0.884 for MFA. The results of 3D-QSAR methodologies provide a powerful tool directed to the design of potent and selective pyrido[2,3-d]pyrimidines inhibito

APA, Harvard, Vancouver, ISO, and other styles

12

Karki, Rajeshri G., and Vithal M. Kulkarni. "Three-dimensional quantitative structure–activity relationship (3D-QSAR) of 3-aryloxazolidin-2-one antibacterials." Bioorganic & Medicinal Chemistry 9, no. 12 (2001): 3153–60. http://dx.doi.org/10.1016/s0968-0896(01)00186-9.

Full text

APA, Harvard, Vancouver, ISO, and other styles

13

Caron, Giulia, and Giuseppe Ermondi. "Influence of Conformation on GRIND-Based Three-Dimensional Quantitative Structure−Activity Relationship (3D-QSAR)." Journal of Medicinal Chemistry 50, no. 20 (2007): 5039–42. http://dx.doi.org/10.1021/jm0704651.

Full text

APA, Harvard, Vancouver, ISO, and other styles

14

Matsuzaka, Yasunari, and Yoshihiro Uesawa. "A Deep Learning-Based Quantitative Structure–Activity Relationship System Construct Prediction Model of Agonist and Antagonist with High Performance." International Journal of Molecular Sciences 23, no. 4 (2022): 2141. http://dx.doi.org/10.3390/ijms23042141.

Full text

Abstract:

Molecular design and evaluation for drug development and chemical safety assessment have been advanced by quantitative structure–activity relationship (QSAR) using artificial intelligence techniques, such as deep learning (DL). Previously, we have reported the high performance of prediction models molecular initiation events (MIEs) on the adverse toxicological outcome using a DL-based QSAR method, called DeepSnap-DL. This method can extract feature values from images generated on a three-dimensional (3D)-chemical structure as a novel QSAR analytical system. However, there is room for improveme

APA, Harvard, Vancouver, ISO, and other styles

15

S, Janardhan, та Padmanabha Reddy Y. "Molecular Modeling Studies of β-aminoacyl containing Homopiperazine derivatives as DPP4 Inhibitors". International Journal of Drug Design and Discovery 2, № 3 (2024): 533–47. https://doi.org/10.37285/ijddd.2.3.4.

Full text

Abstract:

Dipeptidyl peptidase IV (DPP4) is a promising target for developing novel anti-diabetic and anti-obesity drugs. Pharmacophore based three dimensional quantitative structure activity relationship studies (3D-QSAR) and molecular docking were performed on a series of 56 β-aminoacyl-containing homopiperazine derivatives of DPP4 inhibitors to find out the structural relationship with the activity. The best predictive 3D-QSAR model with pharmacophore based alignment resulted in R2 (training set) value of 0.9407, Q2 (internal test set) value of 0.9053, Pearson-R value of 0.9517 and root mean square e

APA, Harvard, Vancouver, ISO, and other styles

16

Gianibbi, Beatrice, Anna Visibelli, Giacomo Spinsanti, and Ottavia Spiga. "Three-Dimensional Quantitative Structure–Activity Relationship Study of Transient Receptor Potential Vanilloid 1 Channel Antagonists Reveals Potential for Drug Design Purposes." International Journal of Molecular Sciences 25, no. 14 (2024): 7951. http://dx.doi.org/10.3390/ijms25147951.

Full text

Abstract:

Transient receptor potential vanilloid 1 (TRPV1) was reported to be a putative target for recovery from chronic pain, producing analgesic effects after its inhibition. A series of drug candidates were previously developed, without the ability to ameliorate the therapeutic outcome. Starting from previously designed compounds, derived from the hybridization of antagonist SB-705498 and partial agonist MDR-652, we performed a virtual screening on a pharmacophore model built by exploiting the Cryo-EM 3D structure of a nanomolar antagonist in complex with the human TRPV1 channel. The pharmacophore m

APA, Harvard, Vancouver, ISO, and other styles

17

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.

Full text

Abstract:

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

APA, Harvard, Vancouver, ISO, and other styles

18

Xu, Hongliang, Jing Su, Zishi Wang, et al. "Synthesis, Design and Three-Dimensional Quantitative Structure Activity Relationship (3D-QSAR) Research of Phenylpyrrole Fungicides." Chinese Journal of Organic Chemistry 41, no. 9 (2021): 3560. http://dx.doi.org/10.6023/cjoc202102019.

Full text

APA, Harvard, Vancouver, ISO, and other styles

19

Yazal, J. E. "Prediction of Organophosphorus Acetylcholinesterase Inhibition Using Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) Methods." Toxicological Sciences 63, no. 2 (2001): 223–32. http://dx.doi.org/10.1093/toxsci/63.2.223.

Full text

APA, Harvard, Vancouver, ISO, and other styles

20

Ekins, Sean, Gianpaolo Bravi, Shelly Binkley, et al. "Three- and Four-Dimensional-Quantitative Structure Activity Relationship (3D/4D-QSAR) Analyses of CYP2C9 Inhibitors." Drug Metabolism and Disposition 28, no. 8 (2000): 994–1002. https://doi.org/10.1016/s0090-9556(24)15175-6.

Full text

APA, Harvard, Vancouver, ISO, and other styles

21

Gopalakrishnan, Bulusu, Akash Khandelwal, Shaikh Abdul Rajjak, et al. "Three-dimensional quantitative structure–activity relationship (3D-QSAR) studies of tricyclic oxazolidinones as antibacterial agents." Bioorganic & Medicinal Chemistry 11, no. 12 (2003): 2569–74. http://dx.doi.org/10.1016/s0968-0896(03)00157-3.

Full text

APA, Harvard, Vancouver, ISO, and other styles

22

Bradley, Mary, and Chris L. Waller. "ChemInform Abstract: Polarizability Fields for Use in Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR)." ChemInform 32, no. 48 (2010): no. http://dx.doi.org/10.1002/chin.200148232.

Full text

APA, Harvard, Vancouver, ISO, and other styles

23

Costa, Paulo C. S., Joel S. Evangelista, Igor Leal, and Paulo C. M. L. Miranda. "Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR." Mathematics 9, no. 1 (2020): 60. http://dx.doi.org/10.3390/math9010060.

Full text

Abstract:

Quantitative structure-activity relationship (QSAR) and Quantitative structure-property relationship (QSPR) are mathematical models for the prediction of the chemical, physical or biological properties of chemical compounds. Usually, they are based on structural (grounded on fragment contribution) or calculated (centered on QSAR three-dimensional (QSAR-3D) or chemical descriptors) parameters. Hereby, we describe a Graph Theory approach for generating and mining molecular fragments to be used in QSAR or QSPR modeling based exclusively on fragment contributions. Merging of Molecular Graph Theory

APA, Harvard, Vancouver, ISO, and other styles

24

Dutkiewicz, Zbigniew, and Renata Mikstacka. "Molecular Docking Study and 3D-QSAR Model for Trans-Stilbene Derivatives as Ligands of CYP1B1." International Journal of Molecular Sciences 26, no. 3 (2025): 1002. https://doi.org/10.3390/ijms26031002.

Full text

Abstract:

Scientific research on stilbenes is conducted for their chemopreventive and therapeutic properties. In experimental studies, natural and synthetic trans-stilbenes exhibit antioxidant, anti-inflammatory, cardioprotective, and anticancer effects. The antitumor activity of some natural and synthetic stilbenes is associated with their interaction with cytochrome P450 family 1, which leads to the inhibition of procarcinogen activation. In the present study, three-dimensional quantitative structure–activity relationship analysis (3D-QSAR) was performed on a series of forty-one trans-stilbene derivat

APA, Harvard, Vancouver, ISO, and other styles

25

Tikhonova, O. V., V. S. Skvortsov, and O. A. Raevsky. "Molecular modeling of acetylcholinesterase interaction with irreversible and reversible organophosphorous inhibitors." Biomeditsinskaya Khimiya 57, no. 1 (2011): 61–76. http://dx.doi.org/10.18097/pbmc20115701061.

Full text

Abstract:

Three-dimensional Quantitative Structure-Аctivity Relationship models were designed for irreversible and reversible acetylcholinesterase inhibitors by molecular modeling methods. In case of irreversible inhibitors CoMFA (the comparative analysis of molecular fields) or CoMSIA (the comparative analysis of indexes of molecular similarity) descriptors together with HYBOT 3D fields provide more statistically valid 3D-QSAR models. This indicates importance of donor-acceptor interactions for irreversible acetylcholinesterase inhibition. In case of reversible organophosphorous inhibitors good quality

APA, Harvard, Vancouver, ISO, and other styles

26

Söderholm, Annu A., Pekka T. Lehtovuori, and Tommi H. Nyrönen. "Docking and Three-Dimensional Quantitative Structure−Activity Relationship (3D QSAR) Analyses of Nonsteroidal Progesterone Receptor Ligands." Journal of Medicinal Chemistry 49, no. 14 (2006): 4261–68. http://dx.doi.org/10.1021/jm060234e.

Full text

APA, Harvard, Vancouver, ISO, and other styles

27

Desai, Sujit, Sachin Gadkari, Prafulla Choudhari, and Manish Bhatia. "3D QSAR, Pharmacophore Identification of 2-Methoxy Benzanilides and their Thioxo Analogues as Antimycobacterials." International Journal of Drug Design and Discovery 4, no. 3 (2025): 1153–57. https://doi.org/10.37285/ijddd.4.3.6.

Full text

Abstract:

The three dimensional quantitative structure–activity relationship (3D-QSAR) and pharmacophore identification studies on 52 substituted 2- methoxy benzanilides and thioxo derivatives as antimycobacterials agents have been carried out. Multiple linear regressions (MLR) method was applied for QSAR model development considering training and test set approaches with various feature selection methods. Stepwise MLR method was applied to derive QSAR models which were further validated for statistical significance and predictive ability by internal and external validation. The results of pharmacophore

APA, Harvard, Vancouver, ISO, and other styles

28

Terzioglu, Nalan, and Hans-Dieter Höltje. "Receptor-Based 3D QSAR Analysis of Serotonin 5-HT1D Receptor Agonists." Collection of Czechoslovak Chemical Communications 70, no. 9 (2005): 1482–92. http://dx.doi.org/10.1135/cccc20051482.

Full text

Abstract:

A three-dimensional quantitative structure-activity relationship study (3D QSAR) has been successfully applied to explain the binding affinities for the serotonin 5-HT1D receptor of a triptan series. The paper describes the development of a receptor-based 3D QSAR model of some known agonists and recently developed triptans on the 5-HT1D serotonergic receptor, showing a significant correlation between predicted and experimentally measured binding affinity (pIC50). The pIC50 values of these agonists are in the range from 5.40 to 9.50. The ligand alignment obtained from dynamic simulations was ta

APA, Harvard, Vancouver, ISO, and other styles

29

Du, Qi-Shi, Jing Gao, Yu-Tuo Wei, Li-Qin Du, Shu-Qing Wang, and Ri-Bo Huang. "Structure-Based and Multiple Potential Three-Dimensional Quantitative Structure–Activity Relationship (SB-MP-3D-QSAR) for Inhibitor Design." Journal of Chemical Information and Modeling 52, no. 4 (2012): 996–1004. http://dx.doi.org/10.1021/ci300066y.

Full text

APA, Harvard, Vancouver, ISO, and other styles

30

Muddassar, M., F. A. Pasha, H. W. Chung, K. H. Yoo, C. H. Oh, and S. J. Cho. "Receptor Guided 3D-QSAR: A Useful Approach for Designing of IGF-1R Inhibitors." Journal of Biomedicine and Biotechnology 2008 (2008): 1–9. http://dx.doi.org/10.1155/2008/837653.

Full text

Abstract:

Research by other investigators has established that insulin-like growth factor‐1 receptor (IGF-1R) is a key oncological target, and that derivatives of 1, 3-disubstituted-imidazo[1,5-] pyrazine are potent IGF-1R inhibitors. In this paper, we report on our three-dimensional quantitative structure activity relationship (3D-QSAR) studies for this series of compounds. We validated the 3D-QSAR models by the comparison of two major alignment schemes, namely, ligand-based (LB) and receptor-guided (RG) alignment schemes. The latter scheme yielded better 3D-QSAR models for both comparative molecular f

APA, Harvard, Vancouver, ISO, and other styles

31

Nakka, Srinivas, and Lalitha Guruprasad. "Structural Insights into the Active Site of Human Sodium Dependent Glucose Co-Transporter 2: Homology Modelling, Molecular Docking, and 3D - QSAR Studies." Australian Journal of Chemistry 65, no. 9 (2012): 1314. http://dx.doi.org/10.1071/ch12051.

Full text

Abstract:

Human sodium dependent glucose co-transporter 2 (hSGLT2) is a target for diabetes mellitus type 2 (T2DM). The 3D (three dimensional) homology model of hSGLT2 comprising 14 transmembrane helical domains was constructed and molecular docking of the inhibitors, C-aryl glucoside analogues, into the active site was studied. The 3D-QSAR (quantitative structure activity relationship) analysis was carried out on 43 C-aryl glucoside analogues as a training set. The molecular field analysis (MFA) with G/PLS (genetic partial least-squares) method was used to generate statistically significant 3D-QSAR (r2

APA, Harvard, Vancouver, ISO, and other styles

32

Haga, Christopher L., Crystal N. Le, Xue D. Yang, and Donald G. Phinney. "Py-CoMSIA: An Open-Source Implementation of Comparative Molecular Similarity Indices Analysis in Python." Pharmaceuticals 18, no. 3 (2025): 440. https://doi.org/10.3390/ph18030440.

Full text

Abstract:

Background/Objectives: The progression of three-dimensional (3D) quantitative structure–activity relationship (QSAR) methodologies has significantly contributed to the advancement of medicinal chemistry and pharmaceutical discovery. Comparative Molecular Similarity Indices Analysis (CoMSIA) is a widely used 3D-QSAR technique. However, its reliance on discontinued proprietary software creates accessibility challenges. This work aims to develop an open-source Python library to address these limitations and broaden access to grid-based 3D-QSAR methods. Methods: Py-CoMSIA was developed in Python u

APA, Harvard, Vancouver, ISO, and other styles

33

Sammi, Tarnvir, Om Silakari та Muttineni Ravikumar. "Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of various benzodiazepine analogues of γ-secretase inhibitors". Journal of Molecular Modeling 15, № 4 (2008): 343–48. http://dx.doi.org/10.1007/s00894-008-0361-5.

Full text

APA, Harvard, Vancouver, ISO, and other styles

34

Bekono, Boris D., Akori E. Esmel, Brice Dali, et al. "Computer-Aided Design of Peptidomimetic Inhibitors of Falcipain-3: QSAR and Pharmacophore Models." Scientia Pharmaceutica 89, no. 4 (2021): 44. http://dx.doi.org/10.3390/scipharm89040044.

Full text

Abstract:

In this work, antiparasitic peptidomimetics inhibitors (PEP) of falcipain-3 (FP3) of Plasmodium falciparum (Pf) are proposed using structure-based and computer-aided molecular design. Beginning with the crystal structure of PfFP3-K11017 complex (PDB ID: 3BWK), three-dimensional (3D) models of FP3-PEPx complexes with known activities ( IC50exp) were prepared by in situ modification, based on molecular mechanics and implicit solvation to compute Gibbs free energies (GFE) of inhibitor-FP3 complex formation. This resulted in a quantitative structure–activity relationships (QSAR) model based on a l

APA, Harvard, Vancouver, ISO, and other styles

35

K, Gupta. "3D-QSAR Analysis and Molecular Docking Studies on 3-Arylcoumarin Derivatives as Potential α- Glucosidase Inhibitors". Medicinal Chemistry 10, № 6 (2020): 5. https://doi.org/10.5281/zenodo.10669459.

Full text

Abstract:

α-glucosidase inhibitors (AGI) are the structural moieties that are found to be of utmost importance in the fields of pharmacy and which involves delaying the absorption of carbohydrates by blocking of alpha-glucosidase enzyme in the brush border of small intestine and plays an important role in constituting a promising therapeutic class against diabetic disease (Type II). In this study, the three-dimensional quantitative structure-activity relationship (3D-QSAR) and docking models were developed using Fujito-Ban analysis in VALSTAT software and Molegro Virtual Docker 6.0. The theoretica

APA, Harvard, Vancouver, ISO, and other styles

36

Kimani, Njogu M., Josphat C. Matasyoh, Marcel Kaiser, Mauro S. Nogueira, Gustavo H. G. Trossini, and Thomas J. Schmidt. "Complementary Quantitative Structure–Activity Relationship Models for the Antitrypanosomal Activity of Sesquiterpene Lactones." International Journal of Molecular Sciences 19, no. 12 (2018): 3721. http://dx.doi.org/10.3390/ijms19123721.

Full text

Abstract:

Three complementary quantitative structure–activity relationship (QSAR) methodologies, namely, regression modeling based on (i) “classical” molecular descriptors, (ii) 3D pharmacophore features, and (iii) 2D molecular holograms (HQSAR) were employed on the antitrypanosomal activity of sesquiterpene lactones (STLs) toward Trypanosoma brucei rhodesiense (Tbr), the causative agent of the East African form of human African trypanosomiasis. In this study, an extension of a previous QSAR study on 69 STLs, models for a much larger and more diverse set of such natural products, now comprising 130 STLs

APA, Harvard, Vancouver, ISO, and other styles

37

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.

Full text

Abstract:

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

APA, Harvard, Vancouver, ISO, and other styles

38

Babu Jatavath, Mohan, Sree Kanth Sivan, Yamini Lingala та Vijjulatha Manga. "Docking and 3D QSAR Studies on p38α MAP Kinase Inhibitors". E-Journal of Chemistry 8, № 4 (2011): 1596–605. http://dx.doi.org/10.1155/2011/184863.

Full text

Abstract:

The p38 signaling cascade has emerged as an attractive target for the design of novel chemotherapeutic agents for the treatment of inflammatory diseases. Three dimensional quantitative structure- activity relationship (3D- QSAR) studies were performed on a series of 25, 2-aminothiazole analogs as inhibitors of p38α mitogen activated protein (MAP) kinase. The docking results provided a reliable conformational alignment scheme for the 3D-QSAR model. The 3D-QSAR model showed very good statistical results namely q2, r2and r2predvalues for both comparative molecular field analysis (CoMFA) and compa

APA, Harvard, Vancouver, ISO, and other styles

39

Castro-Alvarez, Alejandro, Emigdio Chávez-Ángel, and Ronald Nelson. "Understanding the Molecular Basis of 5-HT4 Receptor Partial Agonists through 3D-QSAR Studies." International Journal of Molecular Sciences 22, no. 7 (2021): 3602. http://dx.doi.org/10.3390/ijms22073602.

Full text

Abstract:

Alzheimer’s disease (AD) is a neurodegenerative disorder whose prevalence has an incidence in senior citizens. Unfortunately, current pharmacotherapy only offers symptom relief for patients with side effects such as bradycardia, nausea, and vomiting. Therefore, there is a present need to provide other therapeutic alternatives for treatments for these disorders. The 5-HT4 receptor is an attractive therapeutic target since it has a potential role in central and peripheral nervous system disorders such as AD, irritable bowel syndrome, and gastroparesis. Quantitative structure-activity relationshi

APA, Harvard, Vancouver, ISO, and other styles

40

Gajjar, Krishna A., and Anuradha K. Gajjar. "CoMFA, CoMSIA and HQSAR Analysis of 3-aryl-3-ethoxypropanoic Acid Derivatives as GPR40 Modulators." Current Drug Discovery Technologies 17, no. 1 (2020): 100–118. http://dx.doi.org/10.2174/1570163815666180829144431.

Full text

Abstract:

Background: Human GPR40 receptor, also known as free fatty-acid receptor 1, is a Gprotein- coupled receptor that binds long chain free fatty acids to enhance glucose-dependent insulin secretion. In order to improve the resistance and efficacy, computational tools were applied to a series of 3-aryl-3-ethoxypropanoic acid derivatives. A relationship between the structure and biological activity of these compounds, was derived using a three-dimensional quantitative structure-activity relationship (3D-QSAR) study using CoMFA, CoMSIA and two-dimensional QSAR study using HQSAR methods. Methods: Buil

APA, Harvard, Vancouver, ISO, and other styles

41

Liu, Y., J. N. Chen, J. S. Zhao, et al. "Three-dimensional quantitative structure activity relationship (3D-QSAR) analysis for in vitro toxicity of chlorophenols to HepG2 cells." Chemosphere 60, no. 6 (2005): 791–95. http://dx.doi.org/10.1016/j.chemosphere.2005.04.019.

Full text

APA, Harvard, Vancouver, ISO, and other styles

42

Wunsch, Friederike M., Bernhard Wünsch, Freddy A. Bernal, and Thomas J. Schmidt. "Quantitative Structure–Activity Relationships of Natural-Product-Inspired, Aminoalkyl-Substituted 1-Benzopyrans as Novel Antiplasmodial Agents." Molecules 26, no. 17 (2021): 5249. http://dx.doi.org/10.3390/molecules26175249.

Full text

Abstract:

On the basis of the finding that various aminoalkyl-substituted chromene and chromane derivatives possess strong and highly selective in vitro bioactivity against Plasmodium falciparum, the pathogen responsible for tropical malaria, we performed a structure–activity relationship study for such compounds. With structures and activity data of 52 congeneric compounds from our recent studies, we performed a three-dimensional quantitative structure–activity relationship (3D-QSAR) study using the comparative molecular field analysis (CoMFA) approach as implemented in the Open3DQSAR software. The res

APA, Harvard, Vancouver, ISO, and other styles

43

Kim, Taeho, Kee-Choo Chung, and Hwangseo Park. "Derivation of Highly Predictive 3D-QSAR Models for hERG Channel Blockers Based on the Quantum Artificial Neural Network Algorithm." Pharmaceuticals 16, no. 11 (2023): 1509. http://dx.doi.org/10.3390/ph16111509.

Full text

Abstract:

The hERG potassium channel serves as an annexed target for drug discovery because the associated off-target inhibitory activity may cause serious cardiotoxicity. Quantitative structure–activity relationship (QSAR) models were developed to predict inhibitory activities against the hERG potassium channel, utilizing the three-dimensional (3D) distribution of quantum mechanical electrostatic potential (ESP) as the molecular descriptor. To prepare the optimal atomic coordinates of dataset molecules, pairwise 3D structural alignments were carried out in order for the quantum mechanical cross correla

APA, Harvard, Vancouver, ISO, and other styles

44

Zheng, Hongling, Xin Yang, Qiuyu Zhang, Joanne Yi Hui Toy, and Dejian Huang. "Food Grade Synthesis of Hetero-Coupled Biflavones and 3D-Quantitative Structure–Activity Relationship (QSAR) Modeling of Antioxidant Activity." Antioxidants 14, no. 6 (2025): 742. https://doi.org/10.3390/antiox14060742.

Full text

Abstract:

Biflavonoids are a unique subclass of dietary polyphenolic compounds known for their diverse bioactivities. Despite these benefits, these biflavonoids remain largely underexplored due to their limited natural availability and harsh conditions required for their synthesis, which restricts broader research and application in functional foods and nutraceuticals. To address this gap, we synthesized a library of rare biflavonoids using a radical–nucleophile coupling reaction previously reported by our group. The food grade coupling reaction under weakly alkaline water at room temperature led to iso

APA, Harvard, Vancouver, ISO, and other styles

45

Vikrant, V. Nawale* Shashikant V. Bhandari Kunal G. Raut Pavan P. Wankhade. "DESIGN OF POTENTIAL ANTITUBERCULAR AGENTS CONTAINING UREA ANALOGUES, USING PHARMACOPHORE OPTIMIZATION BY MOLECULAR MODELING STUDIES." INDO AMERICAN JOURNAL OF PHARMACEUTICAL SCIENCES 05, no. 01 (2018): 395–412. https://doi.org/10.5281/zenodo.1160709.

Full text

Abstract:

Tuberculosis disease has been the leading cause of morbidity and mortality among the infectious diseases. To address these issues, research and developmental activities to develop novel and potent new chemical entities are necessary. Molecular modelling studies are an approach which is used to narrow down a library containing an extraordinarily high number of random molecules into a smaller list of the potentially effective inhibitors. Two dimensional 2D and three dimensional 3D Quantitative Structure activity relationship (QSAR) studies were performed for correlating chemical composition of 1

APA, Harvard, Vancouver, ISO, and other styles

46

Zięba, Agata, Justyna Żuk, Damian Bartuzi, Dariusz Matosiuk, Antti Poso, and Agnieszka A. Kaczor. "The Universal 3D QSAR Model for Dopamine D2 Receptor Antagonists." International Journal of Molecular Sciences 20, no. 18 (2019): 4555. http://dx.doi.org/10.3390/ijms20184555.

Full text

Abstract:

In order to search for novel antipsychotics acting through the D2 receptor, it is necessary to know the structure–activity relationships for dopamine D2 receptor antagonists. In this context, we constructed the universal three-dimensional quantitative structure–activity relationship (3D- QSAR) model for competitive dopamine D2 receptor antagonists. We took 176 compounds from chemically different groups characterized by the half maximal inhibitory concentration (IC50)from the CHEMBL database and docked them to the X-ray structure of the human D2 receptor in the inactive state. Selected docking

APA, Harvard, Vancouver, ISO, and other styles

47

Farce, Amaury, Sébastien Dilly, Ahmed Sabaouni, et al. "Three-Dimensional Quantitative Structure–Activity Relationship ofMT3 Melatonin Binding Site Ligands: A Comparative Molecular Field Analysis." QSAR & Combinatorial Science 26, no. 7 (2007): 820–27. http://dx.doi.org/10.1002/qsar.200630131.

Full text

APA, Harvard, Vancouver, ISO, and other styles

48

Salahinejad, Maryam, Ehsan Zolfonoun, and Jahan B. Ghasemi. "Predicting Degradation Half-life of Organophosphorus Pesticides in Soil Using Three-Dimensional Molecular Interaction Fields." International Journal of Quantitative Structure-Property Relationships 2, no. 2 (2017): 27–35. http://dx.doi.org/10.4018/ijqspr.2017070103.

Full text

Abstract:

A simple and strong model, based on an alignment independent three-dimensional quantitative- structure activity relationships (3D-QSAR), is developed for prediction of degradation half-life (DT50) of 47 organophosphorus pesticides in soil. Molecular descriptors derived from 3D molecular interaction fields (MIF) were calculated using the GRIND methodology. Fractional factorial design (FFD) applied to feature selection and modeling of the relationship between selected descriptors and DT50 data was achieved using partial least squares regression. Validation and reliability of the obtained model w

APA, Harvard, Vancouver, ISO, and other styles

49

Appell, Michael, David L. Compton, and Kervin O. Evans. "Predictive Quantitative Structure–Activity Relationship Modeling of the Antifungal and Antibiotic Properties of Triazolothiadiazine Compounds." Methods and Protocols 4, no. 1 (2020): 2. http://dx.doi.org/10.3390/mps4010002.

Full text

Abstract:

Predictive models were developed using two-dimensional quantitative structure activity relationship (QSAR) methods coupled with B3LYP/6-311+G** density functional theory modeling that describe the antimicrobial properties of twenty-four triazolothiadiazine compounds against Aspergillus niger, Aspergillus flavus and Penicillium sp., as well as the bacteria Staphylococcus aureus, Bacillus subtilis, Escherichia coli, and Pseudomonas aeruginosa. B3LYP/6-311+G** density functional theory calculations indicated the triazolothiadiazine derivatives possess only modest variation between the frontier or

APA, Harvard, Vancouver, ISO, and other styles

50

Ansari, Fatemeh, Jahan B. Ghasemi, and Ali Niazi. "Three Dimensional Quantitative Structure Activity Relationship and Pharmacophore Modeling of Tacrine Derivatives as Acetylcholinesterase Inhibitors in Alzheimer's Treatment." Medicinal Chemistry 16, no. 2 (2020): 155–68. http://dx.doi.org/10.2174/1573406415666190513100646.

Full text

Abstract:

Background: Three dimensional quantitative structure activity relationship and pharmacophore modeling are studied for tacrine derivatives as acetylcholinesterase inhibitors. Methods: The three dimensional quantitative structure–activity relationship and pharmacophore methods were used to model the 68 derivatives of tacrine as human acetylcholinesterase inhibitors. The effect of the docked conformer of each molecule in the enzyme cavity was investigated on the predictive ability and statistical quality of the produced models. Results: The whole data set was divided into two training and test se

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!