Log in

Relevant bibliographies by topics / Pharmacophore generation / Journal articles

To see the other types of publications on this topic, follow the link: Pharmacophore generation.

Journal articles on the topic 'Pharmacophore generation'

Author: Grafiati

Published: 5 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 'Pharmacophore generation.'

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

Mansi, Iman A., Mahmoud A. Al-Sha'er, Nizar M. Mhaidat, Mutasem O. Taha, and Rand Shahin. "Investigation of Binding Characteristics of Phosphoinositide-dependent Kinase-1 (PDK1) Co-crystallized Ligands Through Virtual Pharmacophore Modeling Leading to Novel Anti-PDK1 Hits." Medicinal Chemistry 16, no. 7 (2020): 860–80. http://dx.doi.org/10.2174/1573406415666190724131048.

Full text

Abstract:

Background: 3-Phosphoinositide Dependent Protein Kinase-1 (PDK1) is being lately considered as an attractive and forthcoming anticancer target. A Protein Data Bank (PDB) cocrystallized crystal provides not only rigid theoretical data but also a realistic molecular recognition data that can be explored and used to discover new hits. Objective: This incited us to investigate the co-crystallized ligands' contacts inside the PDK1 binding pocket via a structure-based receptor-ligand pharmacophore generation technique in Discovery Studio 4.5 (DS 4.5). Methods: Accordingly, 35 crystals for PDK1 were

APA, Harvard, Vancouver, ISO, and other styles

2

Zhang, Yan Ling, Yuan Ming Wang, and Yan Jiang Qiao. "Sub-Pharmacophore Generation of JNK3 Inhibitors." Applied Mechanics and Materials 444-445 (October 2013): 1756–60. http://dx.doi.org/10.4028/www.scientific.net/amm.444-445.1756.

Full text

Abstract:

The structure-based pharmacophore (SBP) model is consisted by the complementarity of the chemical features and space of the interaction between the ligand and receptor. The SBP models always have a high specificity which can only represent the specific class of the ligand. To simplify the models, sub-pharmacophore was then proposed in present study, and was expected to have and only have the most important or the common chemical features which play the major role in the interaction of ligand and receptor. Sub-pharmacophore should contain 4-6 features, the higher specificity with more features,

APA, Harvard, Vancouver, ISO, and other styles

3

Lu, Xin, Hongyu Yang, Yao Chen, et al. "The Development of Pharmacophore Modeling: Generation and Recent Applications in Drug Discovery." Current Pharmaceutical Design 24, no. 29 (2018): 3424–39. http://dx.doi.org/10.2174/1381612824666180810162944.

Full text

Abstract:

Background: The pharmacophore concept in modern drug research is of great importance and promotes the development of drug industry as indicated by the number of publications available. Methods: : In this article, we reviewed and highlighted some successful examples of pharmacophore modeling, which was applied either in virtual screening for efficient hit discovery or in the optimization of the lead compounds. Meanwhile, the analysis of some important aspects of pharmacophore modeling such as a database, the software was listed as well. <p> Results: Based on the analysis of these examples

APA, Harvard, Vancouver, ISO, and other styles

4

Wang, Xing, Yanling Zhang, Yuhong Xiang, Zhenzhen Ren, and Yanjiang Qiao. "Pharmacophore Model Generation of Thrombin Inhibitors." Journal of Software Engineering and Applications 05, no. 12 (2012): 84–87. http://dx.doi.org/10.4236/jsea.2012.512b017.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Van Drie, John H. "Generation of three-dimensional pharmacophore models." Wiley Interdisciplinary Reviews: Computational Molecular Science 3, no. 5 (2012): 449–64. http://dx.doi.org/10.1002/wcms.1129.

Full text

APA, Harvard, Vancouver, ISO, and other styles

6

Zhang, Yan Ling, Yuan Ming Wang, and Yan Jiang Qiao. "Structure-Based Pharmacophore Models Generation and Combinatorial Screening of ICE Inhibitors." Applied Mechanics and Materials 347-350 (August 2013): 1216–20. http://dx.doi.org/10.4028/www.scientific.net/amm.347-350.1216.

Full text

Abstract:

Eight structure-based pharmacophore models of Interleukin-1β converting enzyme (ICE) inhibitors were generated by LigandScout based on ICE inhibitor complexes from the Protein Data Bank (PDB). A combinatorial screening method based on multiple pharmacophore models were proposed in present study, since the binding pockets of different complexes were different, the structure-based pharmacophore models have a high specificity and cannot cover all the active molecules. Based on the screening results of MDDR and the metrics of E and A%, a new metric CAI (comprehensive appraisal index) was defined a

APA, Harvard, Vancouver, ISO, and other styles

7

Sharma, Vidushi, Hirdesh Kumar, and Sharad Wakode. "Pharmacophore generation and atom based 3D-QSAR of quinoline derivatives as selective phosphodiesterase 4B inhibitors." RSC Advances 6, no. 79 (2016): 75805–19. http://dx.doi.org/10.1039/c6ra11210b.

Full text

Abstract:

Reported PDE4B inhibitors were used to design QSAR based pharmacophore model. Using developed pharmacophore model, virtual screening was performed followed by cross-docking to identify novel PDE4B specific inhibitors.

APA, Harvard, Vancouver, ISO, and other styles

8

Gajjar, Krishna A., and Anuradha K. Gajjar. "Combiphore (Structure and Ligand Based Pharmacophore) - Approach for the Design of GPR40 Modulators in the Management of Diabetes." Current Drug Discovery Technologies 17, no. 2 (2020): 233–47. http://dx.doi.org/10.2174/1570163815666181008165822.

Full text

Abstract:

Background: Pharmacophore mapping and molecular docking can be synergistically integrated to improve the drug design and discovery process. A rational strategy, combiphore approach, derived from the combined study of Structure and Ligand based pharmacophore has been described to identify novel GPR40 modulators. Methods: DISCOtech module from Discovery studio was used for the generation of the Structure and Ligand based pharmacophore models which gave hydrophobic aromatic, ring aromatic and negative ionizable as essential pharmacophoric features. The generated models were validated by screening

APA, Harvard, Vancouver, ISO, and other styles

9

Patel, Vijay K., and Harish Rajak. "Development of Structure Activity Correlation Model on Aroylindole Derivatives as Anticancer Agents." Letters in Drug Design & Discovery 15, no. 2 (2018): 143–53. http://dx.doi.org/10.2174/1570180814666170823161751.

Full text

Abstract:

Background: Aroylindole derivatives, the structural analogs of Combretastatin A-4 has been found to possess potent growth inhibitory activity on several cancer cell lines due to its excellent antitumor and antivascular activities. The aim of present research work is to identify lead and establish structure activity correlation of trimethoxyaroylindole derivatives, using integrated ligand and structure based computational approaches. Materials and Methods: A correlation between structure and biological activity was established using computational approaches i.e., structure activity correlation

APA, Harvard, Vancouver, ISO, and other styles

10

Hong-Juan, BAO, ZHANG Yan-Ling, and QIAO Yan-Jiang. "Pharmacophore Model Generation of HMG-CoA Reductase Inhibitors." Acta Physico-Chimica Sinica 24, no. 02 (2008): 301–6. http://dx.doi.org/10.3866/pku.whxb20080220.

Full text

APA, Harvard, Vancouver, ISO, and other styles

11

Egnell, Ann-Charlotte, Cecilia Eriksson, Nan Albertson, Brian Houston, and Scott Boyer. "Generation and Evaluation of a CYP2C9 Heteroactivation Pharmacophore." Journal of Pharmacology and Experimental Therapeutics 307, no. 3 (2003): 878–87. http://dx.doi.org/10.1124/jpet.103.054999.

Full text

APA, Harvard, Vancouver, ISO, and other styles

12

Rastogi, Tushar, Christoph Leder та Klaus Kümmerer. "A sustainable chemistry solution to the presence of pharmaceuticals and chemicals in the aquatic environment – the example of re-designing β-blocker Atenolol". RSC Advances 5, № 1 (2015): 27–32. http://dx.doi.org/10.1039/c4ra10294k.

Full text

APA, Harvard, Vancouver, ISO, and other styles

13

Langer, Thierry, and G. Wolber. "Virtual combinatorial chemistry and in silico screening: Efficient tools for lead structure discovery?" Pure and Applied Chemistry 76, no. 5 (2004): 991–96. http://dx.doi.org/10.1351/pac200476050991.

Full text

Abstract:

In this article, an overview of the most common ligand-based in silico screening techniques is given together with an example on the recent successful application of combined use of pharmacophore modeling, database mining, and biological assays. Additionally, a new approach for structure-based high-throughput pharmacophore model generation is presented. The LigandScout program contains an automated method for creating pharmacophore models from experimentally determined structure data, e.g., publicly available from the Brookhaven Protein Databank (PDB). In a first step, known algorithms were im

APA, Harvard, Vancouver, ISO, and other styles

14

Nath, Hiren, Debajit Dutta, Pranay Sharma, et al. "Adipato bridged novel hexanuclear Cu(ii) and polymeric Co(ii) coordination compounds involving cooperative supramolecular assemblies and encapsulated guest water clusters in a square grid host: antiproliferative evaluation and theoretical studies." Dalton Transactions 49, no. 28 (2020): 9863–81. http://dx.doi.org/10.1039/d0dt01007c.

Full text

APA, Harvard, Vancouver, ISO, and other styles

15

AbdElmoniem, Nihal, Marwa H. Abdallah, Rua M. Mukhtar, et al. "Identification of Novel Natural Dual HDAC and Hsp90 Inhibitors for Metastatic TNBC Using e-Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Studies." Molecules 28, no. 4 (2023): 1771. http://dx.doi.org/10.3390/molecules28041771.

Full text

Abstract:

Breast cancer (BC) is one of the main types of cancer that endangers women’s lives. The characteristics of triple-negative breast cancer (TNBC) include a high rate of recurrence and the capacity for metastasis; therefore, new therapies are urgently needed to combat TNBC. Dual targeting HDAC6 and Hsp90 has shown good synergistic effects in treating metastatic TNBC. The goal of this study was to find potential HDAC6 and Hsp90 dual inhibitors. Therefore, several in silico approaches have been used. An e-pharmacophore model generation based on the HDAC6-ligand complex and subsequently a pharmacoph

APA, Harvard, Vancouver, ISO, and other styles

16

Zhang, Yan Ling, Yuan Ming Wang, and Yan Jiang Qiao. "Virtual Screening in Chinese Herbs with Multi-Target Effect on Alzheimer's Disease." Advanced Materials Research 765-767 (September 2013): 256–60. http://dx.doi.org/10.4028/www.scientific.net/amr.765-767.256.

Full text

Abstract:

Multiple targets which closely related to Alzheimer's disease (AD) pathogenesis were selected for pharmacophore models generation and virtual screening in Chinese herbs. The targets comprised Acetylcholinesterase (AchE), muscarinic receptor 1 (M1), γ-secretase and glycogen synthase kinase 3β (GSK-3β). The pharmacophore models, which of AchE inhibitors, M1 agonists, γ-secretase inhibitors and GSK-3β inhibitors, were constructed by distance comparison method. Four testing databases for the evaluation of pharmacophore models were constructed with the active compounds with clearly marked activity

APA, Harvard, Vancouver, ISO, and other styles

17

Klenina, Olena. "In Silico Exploration of Molecular Mechanisms for Inhibiting Inflammatory Responses by 3Н-Thiazolo[4,5-b]pyridin-2-one Derivatives". Acta Chimica Slovenica 71, № 2 (2024): 264–87. http://dx.doi.org/10.17344/acsi.2024.8726.

Full text

Abstract:

Combined in silico strategy for molecular mechanisms exploration of a series 3H-thiazolo[4,5-b]pyridin-2-ones exhibiting strong anti-exudative action through QSAR analysis, molecular docking and pharmacophore modelling is reported. GA-ML technique was used for QSAR models generation with 2D autocorrelation descriptors. One- and two-parameter regressions revealed that certain structural patterns or heteroatoms contribute mutually to the anti-exudative activity potentiation. Possible action mechanisms were discovered through flexible docking simulations with cyclooxygenase pathway enzymes (COX-1

APA, Harvard, Vancouver, ISO, and other styles

18

Kumar, Sivakumar Prasanth, and Prakash Chandra Jha. "Multi-Pharmacophore Modeling of Caspase-3 Inhibitors using Crystal, Dock and Flexible Conformation Schemes." Combinatorial Chemistry & High Throughput Screening 21, no. 1 (2018): 26–40. http://dx.doi.org/10.2174/1386207321666180102114917.

Full text

Abstract:

Aim and Objective: Numerous caspase-3 drug discovery projects were found to have relied on single receptor as the template to recognize most promising small molecule candidates using docking approach. Alternatively, some researchers were contingent upon ligand-based alignment to build up an empirical relationship between ligand functional groups and caspase-3 inhibitory activity quantitatively. To connect both caspase-3 receptor details and its inhibitors chemical functionalities, this study was undertaken to develop receptor- and ligand-pharmacophore models based on different conformational s

APA, Harvard, Vancouver, ISO, and other styles

19

Dolata, D. P., A. L. Parrill, and W. P. Walters. "CLEW: The Generation of Pharmacophore Hypotheses Through Machine Learning." SAR and QSAR in Environmental Research 9, no. 1-2 (1998): 53–81. http://dx.doi.org/10.1080/10629369808039149.

Full text

APA, Harvard, Vancouver, ISO, and other styles

20

Cottrell, Simon J., Valerie J. Gillet, Robin Taylor, and David J. Wilton. "Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques." Journal of Computer-Aided Molecular Design 18, no. 11 (2004): 665–82. http://dx.doi.org/10.1007/s10822-004-5523-7.

Full text

APA, Harvard, Vancouver, ISO, and other styles

21

Dutta, Debajit, Pranay Sharma, Antonio Frontera та ін. "Oxalato bridged coordination polymer of manganese(iii) involving unconventional O⋯π-hole(nitrile) and antiparallel nitrile⋯nitrile contacts: antiproliferative evaluation and theoretical studies". New Journal of Chemistry 44, № 46 (2020): 20021–38. http://dx.doi.org/10.1039/d0nj03712e.

Full text

Abstract:

Unconventional O⋯π-hole(nitrile) and antiparallel nitrile⋯nitrile contacts have been theoretically investigated for a Mn(iii) coordination polymer considering cytotoxicity, apoptosis, ROS generation, molecular docking and pharmacophore features.

APA, Harvard, Vancouver, ISO, and other styles

22

Bahia, Malkeet Singh, and Om Silakari. "Strategy for generation of new TACE inhibitors: pharmacophore and counter pharmacophore modeling to remove non-selective hits." Medicinal Chemistry Research 20, no. 6 (2010): 760–68. http://dx.doi.org/10.1007/s00044-010-9385-3.

Full text

APA, Harvard, Vancouver, ISO, and other styles

23

Mishra, Ruchi. "3D QSAR Analysis of a Set of Pneumocystis carinii DHFR Inhibitors through Pharmacophore Generation Approach." International Journal of Science and Research (IJSR) 11, no. 2 (2022): 662–70. http://dx.doi.org/10.21275/mr22213165325.

Full text

APA, Harvard, Vancouver, ISO, and other styles

24

Morshed, Mahmud T., Daniel Vuong, Andrew Crombie, et al. "Expanding antibiotic chemical space around the nidulin pharmacophore." Organic & Biomolecular Chemistry 16, no. 16 (2018): 3038–51. http://dx.doi.org/10.1039/c8ob00545a.

Full text

Abstract:

Reinvestigating antibiotic scaffolds that were identified during the Golden Age of antibiotic discovery, but have long since been “forgotten”, has proven to be an effective strategy for delivering next-generation antibiotics capable of combatting multidrug-resistant superbugs.

APA, Harvard, Vancouver, ISO, and other styles

25

Zhang, Xue Wu, Yee Leng Yap, and Ralf M. Altmeyer. "Generation of predictive pharmacophore model for SARS-coronavirus main proteinase." European Journal of Medicinal Chemistry 40, no. 1 (2005): 57–62. http://dx.doi.org/10.1016/j.ejmech.2004.09.013.

Full text

APA, Harvard, Vancouver, ISO, and other styles

26

Wang, Jing, Yu Jiang, Yingnan Wu, Hui Yu, Zhanli Wang, and Yuheng Ma. "Pharmacophore-Based Virtual Screening of Potential SARS-CoV-2 Main Protease Inhibitors from Library of Natural Products." Natural Product Communications 17, no. 12 (2022): 1934578X2211436. http://dx.doi.org/10.1177/1934578x221143635.

Full text

Abstract:

Background: The SARS-CoV-2 main protease (Mpro) is an attractive target for drug discovery. Methods: A pharmacophore model was built using the three-dimensional (3D) pharmacophore generation algorithm HypoGen in Discovery Studio 2019. The best pharmacophore model was selected for validation using a test set of 24 compounds and was used as a 3D query for further screening of an in-house database of natural compounds. Lipinski's rule of five was used to assess the drug-like properties of the hit compounds. The filtered compounds were then subjected to bioactivity evaluations. The active compound

APA, Harvard, Vancouver, ISO, and other styles

27

Safakish, Mahdieh, Zahra Hajimahdi, Rouhollah Vahabpour, Rezvan Zabihollahi, and Afshin Zarghi. "Novel Benzoxazin-3-one Derivatives: Design, Synthesis, Molecular Modeling, Anti-HIV-1 and Integrase Inhibitory Assay." Medicinal Chemistry 16, no. 7 (2020): 938–46. http://dx.doi.org/10.2174/1573406415666190826161123.

Full text

Abstract:

Introduction: Integrase is a validated drug target for anti-HIV-1 therapy. The second generation integrase inhibitors display π-stacking interaction ability with 3’-end nucleotide as a streamlined metal chelating pharmacophore. Method: In this study, we introduced benzoxazin-3-one scaffold for integrase inhibitory potential as bioisostere replacement strategy of 2-benzoxazolinone. Results: Molecular modeling studies revealed that amide functionality alongside oxadiazole heteroatoms and sulfur in the second position of oxadiazole ring could mimic the metal chelating pharmacophore. The halobenzy

APA, Harvard, Vancouver, ISO, and other styles

28

Zhang, Chao, Junjie Xiang, Qian Xie, et al. "Identification of Influenza PAN Endonuclease Inhibitors via 3D-QSAR Modeling and Docking-Based Virtual Screening." Molecules 26, no. 23 (2021): 7129. http://dx.doi.org/10.3390/molecules26237129.

Full text

Abstract:

Structural and biochemical studies elucidate that PAN may contribute to the host protein shutdown observed during influenza A infection. Thus, inhibition of the endonuclease activity of viral RdRP is an attractive approach for novel antiviral therapy. In order to envisage structurally diverse novel compounds with better efficacy as PAN endonuclease inhibitors, a ligand-based-pharmacophore model was developed using 3D-QSAR pharmacophore generation (HypoGen algorithm) methodology in Discovery Studio. As the training set, 25 compounds were taken to generate a significant pharmacophore model. The

APA, Harvard, Vancouver, ISO, and other styles

29

Kandakatla, Naresh, and Geetha Ramakrishnan. "Ligand Based Pharmacophore Modeling and Virtual Screening Studies to Design Novel HDAC2 Inhibitors." Advances in Bioinformatics 2014 (November 26, 2014): 1–11. http://dx.doi.org/10.1155/2014/812148.

Full text

Abstract:

Histone deacetylases 2 (HDAC2), Class I histone deacetylase (HDAC) family, emerged as an important therapeutic target for the treatment of various cancers. A total of 48 inhibitors of two different chemotypes were used to generate pharmacophore model using 3D QSAR pharmacophore generation (HypoGen algorithm) module in Discovery Studio. The best HypoGen model consists of four pharmacophore features namely, one hydrogen bond acceptor (HBA), and one hydrogen donor (HBD), one hydrophobic (HYP) and one aromatic centres, (RA). This model was validated against 20 test set compounds and this model was

APA, Harvard, Vancouver, ISO, and other styles

30

Funk, Oliver F., Viktor Kettmann, Jan Drimal, and Thierry Langer. "Chemical Function Based Pharmacophore Generation of Endothelin-A Selective Receptor Antagonists." Journal of Medicinal Chemistry 47, no. 11 (2004): 2750–60. http://dx.doi.org/10.1021/jm031041j.

Full text

APA, Harvard, Vancouver, ISO, and other styles

31

KONG, R., X. XU, W. CHEN, C. WANG, and L. HU. "Pharmacophore Model Generation Based on Pyrrolidine- and Butane-derived CCR5 Antagonists." Acta Physico-Chimica Sinica 23, no. 9 (2007): 1325–31. http://dx.doi.org/10.1016/s1872-1508(07)60067-9.

Full text

APA, Harvard, Vancouver, ISO, and other styles

32

Wang, Zhanli, Saisai Zhang, Hongwei Jin, et al. "Angiotensin-I-converting enzyme inhibitory peptides: Chemical feature based pharmacophore generation." European Journal of Medicinal Chemistry 46, no. 8 (2011): 3428–33. http://dx.doi.org/10.1016/j.ejmech.2011.05.007.

Full text

APA, Harvard, Vancouver, ISO, and other styles

33

Pradhan, Joohee, and Sunita Panchawat. "Molecular Docking Studies and Pharmacophore Modeling of Some Insulin Mimetic Agents from Herbal Sources: A Rational Approach towards Designing of Orally Active Insulin Mimetic Agents." Current Traditional Medicine 6, no. 2 (2020): 121–33. http://dx.doi.org/10.2174/2215083805666191001220342.

Full text

Abstract:

Background:: Many herbal drugs have been found to possess oral insulin mimetic property as evidenced from the literature. Although, to date there is no efficient, synthetic orally active insulin-mimetic drug available clinically. Computer-Aided Drug Design (CADD) may help in the development of such agents through Pharmacophore modeling. Objective:: The present work is aimed at the In-silico designing of Pharmacophore that defines the structural requirements of a molecule to possess oral insulin-mimetic properties. Methods:: A set of 16 orally active insulin-mimetic natural compounds available

APA, Harvard, Vancouver, ISO, and other styles

34

Sharma, Aastha, Nitish Banga, Rakesh Kumar Marwaha, and Balasubramanian Narasimhan. "Identification of novel potential benzimidazole derivatives by pharmacophore generation, 3D-QSAR, virtual screening, molecular docking and ADME/ TOX analysis against breast cancer as targeted estrogen alpha receptor." Journal of Applied Pharmaceutical Research 13, no. 2 (2025): 149–63. https://doi.org/10.69857/joapr.v13i2.951.

Full text

Abstract:

Background: The estrogen alpha receptor (ERα) is critical in breast carcinogenesis. Although selective estrogen receptor modulators like tamoxifen are clinically used, their adverse effects highlight the need for safer alternatives. The study uses computational methods to identify potential ERα inhibitors within a benzimidazole scaffold. Methodology: This study employed computational approaches, including pharmacophore generation, 3D-QSAR, virtual screening, molecular docking, and in silico ADME/Tox analysis. The best pharmacophore model (DDRRR_1) identified two hydrogen donors and three aroma

APA, Harvard, Vancouver, ISO, and other styles

35

Mousa, Lubabah A., Ma’mon M. Hatmal, and Mutasem Taha. "Exploiting activity cliffs for building pharmacophore models and comparison with other pharmacophore generation methods: sphingosine kinase 1 as case study." Journal of Computer-Aided Molecular Design 36, no. 1 (2022): 39–62. http://dx.doi.org/10.1007/s10822-021-00435-0.

Full text

APA, Harvard, Vancouver, ISO, and other styles

36

Rampogu, Shailima, Amir Zeb, Ayoung Baek, Chanin Park, Minky Son, and Keun Woo Lee. "Discovery of Potential Plant-Derived Peptide Deformylase (PDF) Inhibitors for Multidrug-Resistant Bacteria Using Computational Studies." Journal of Clinical Medicine 7, no. 12 (2018): 563. http://dx.doi.org/10.3390/jcm7120563.

Full text

Abstract:

Bacterial peptide deformylase (PDF) is an attractive target for developing novel inhibitors against several types of multidrug-resistant bacteria. The objective of the current study is to retrieve potential phytochemicals as prospective drugs against Staphylococcus aureus peptide deformylase (SaPDF). The current study focuses on applying ligand-based pharmacophore model (PharmL) and receptor-based pharmacophore (PharmR) approaches. Utilizing 20 known active compounds, pharmL was built and validated using Fischer’s randomization, test set method and the decoy set method. PharmR was generated fr

APA, Harvard, Vancouver, ISO, and other styles

37

Pandey, Anubhuti, Sarvesh Kumar Paliwal, and Shailendra Kumar Paliwal. "Chemical Feature-Based Molecular Modeling of Urotensin-II Receptor Antagonists: Generation of Predictive Pharmacophore Model for Early Drug Discovery." Journal of Chemistry 2014 (2014): 1–16. http://dx.doi.org/10.1155/2014/921863.

Full text

Abstract:

For a series of 35 piperazino-phthalimide and piperazino-isoindolinone based urotensin-II receptor (UT) antagonists, a thoroughly validated 3D pharmacophore model has been developed, consisting of four chemical features: one hydrogen bond acceptor lipid (HBA_L), one hydrophobe (HY), and two ring aromatic (RA). Multiple validation techniques like CatScramble, test set prediction, and mapping analysis of advanced known antagonists have been employed to check the predictive power and robustness of the developed model. The results demonstrate that the best model, Hypo 1, shows a correlation (r) of

APA, Harvard, Vancouver, ISO, and other styles

38

Mendes, Géssica Oliveira, Moysés Fagundes de Araújo Neto, Deyse Brito Barbosa, et al. "Identification of Potential Multitarget Compounds against Alzheimer’s Disease through Pharmacophore-Based Virtual Screening." Pharmaceuticals 16, no. 12 (2023): 1645. http://dx.doi.org/10.3390/ph16121645.

Full text

Abstract:

Alzheimer’s disease (AD) is a neurodegenerative disease characterized by progressive loss of cognitive functions, and it is the most prevalent type of dementia worldwide, accounting for 60 to 70% of cases. The pathogenesis of AD seems to involve three main factors: deficiency in cholinergic transmission, formation of extracellular deposits of β-amyloid peptide, and accumulation of deposits of a phosphorylated form of the TAU protein. The currently available drugs are prescribed for symptomatic treatment and present adverse effects such as hepatotoxicity, hypertension, and weight loss. There is

APA, Harvard, Vancouver, ISO, and other styles

39

Sanober, MD, and Estari Mamidala. "Pharmacophore Generation and Structure-Based Strategies For Nnrti Development Against HIV-1 Rt." Advances in Applied Biological Research 1, no. 1 (2024): 7–13. https://doi.org/10.48165/aabr.2024.1.02.

Full text

Abstract:

The development of Non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIs) is critical in combating HIV-1 due to the virus’s high mutation rate and resistance to current therapies. This study aims to identify potential NNRTIs through pharmacophore generation and structure-based drug design, focusing on the interaction of candidate molecules with HIV-1 Reverse Transcriptase (RT). Using molecular docking, three ligands, ZINC000002416705, ZINC000002416703, and ZINC000014171386, were analyzed for their binding affinity, inhibition constants, and interactions with key active site residues. The nee

APA, Harvard, Vancouver, ISO, and other styles

40

Shahin, Rand, Lubna Swellmeen, Omar Shaheen, Nour Aboalhaija, and Maha Habash. "Identification of novel inhibitors for Pim-1 kinase using pharmacophore modeling based on a novel method for selecting pharmacophore generation subsets." Journal of Computer-Aided Molecular Design 30, no. 1 (2015): 39–68. http://dx.doi.org/10.1007/s10822-015-9887-7.

Full text

APA, Harvard, Vancouver, ISO, and other styles

41

Mali, Suraj N., and Hemchandra K. Chaudhari. "Computational Studies on Imidazo[1,2-a] Pyridine-3-Carboxamide Analogues as Antimycobacterial Agents: Common Pharmacophore Generation, Atom-based 3D-QSAR, Molecular dynamics Simulation, QikProp, Molecular Docking and Prime MMGBSA Approaches." Open Pharmaceutical Sciences Journal 5, no. 1 (2018): 12–23. http://dx.doi.org/10.2174/1874844901805010012.

Full text

Abstract:

Background: IMB-1402, Q203 and ND09759 analogs were found to have strong efficiency against Multi-drug-resistant tuberculosis (MDR-TB)/Extensively drug-resistant tuberculosis (XDR-TB) strains. Objectives: To know the structural necessities for imidazo[1,2-a]pyridine-3-carboxamide analogues, we intended to develop the ligand-based pharmacophore, Quantitative structure–activity relationship models(3D-QSAR model). We also performed Molecular docking, molecular simulation and Prime/Molecular Mechanics Generalized Born Surface Area (Prime/MM-GBSA) studies. Methods: All the studies like Common pharm

APA, Harvard, Vancouver, ISO, and other styles

42

Ajmal, Sidra. "IN SILICO LIGAND-BASED 2D PHARMACOPHORE GENERATION FOR H+/K+ ATPASE INHIBITORS." Universal Journal of Pharmaceutical Research 2, no. 4 (2017): 30–41. http://dx.doi.org/10.22270/ujpr.v2i4.r7.

Full text

APA, Harvard, Vancouver, ISO, and other styles

43

Parenti, Marco D., Elena Fioravanzo, Massimo Mabilia, Grazia Gallo, and Andrea Ciacci. "Induced fit and pharmacophore generation approach applied to A2A adenosine receptor antagonists." Arkivoc 2006, no. 8 (2006): 74–82. http://dx.doi.org/10.3998/ark.5550190.0007.808.

Full text

APA, Harvard, Vancouver, ISO, and other styles

44

Ma, Zhenya. "In Silico Dock of TKIs with CYP3A4 and CYP2C8 and Pharmacophore Generation." BIO Web of Conferences 111 (2024): 02002. http://dx.doi.org/10.1051/bioconf/202411102002.

Full text

Abstract:

Tyrosine kinase inhibitors (TKIs) serve as targeted anticancer drugs that inhibit the abnormal activity of tyrosine kinase (TK) in cancer treatment. However, when used with other medications, they often result in side effects, such as renal impairment, hepatic injury, and even mortality. This adverse clinical effect is known as drug-drug interactions (DDIs). As two major drug-related metabolic enzymes, CYP3A4 and CYP2C8 play pivotal roles in the metabolism of TKIs. To mitigate the DDIs associated with TKIs and to further develop from a clinical perspective, the interactions between TKIs and CY

APA, Harvard, Vancouver, ISO, and other styles

45

Udayakumar, M., Pupala Suresh Kumar, K. Hemavathi, P. Shanmugapriya, and R. Seenivasagam. "Receptor-based pharmacophore tool for design and development of next-generation drugs." International Journal of Bioinformatics Research and Applications 9, no. 5 (2013): 487. http://dx.doi.org/10.1504/ijbra.2013.056076.

Full text

APA, Harvard, Vancouver, ISO, and other styles

46

Sanders, Marijn P. A., Stefan Verhoeven, Chris de Graaf, et al. "Snooker: A Structure-Based Pharmacophore Generation Tool Applied to Class A GPCRs." Journal of Chemical Information and Modeling 51, no. 9 (2011): 2277–92. http://dx.doi.org/10.1021/ci200088d.

Full text

APA, Harvard, Vancouver, ISO, and other styles

47

Acharya, Badri Narayan, and Mahabir Parshad Kaushik. "Pharmacophore-based predictive model generation for potent antimalarials targeting haem detoxification pathway." Medicinal Chemistry Research 16, no. 5 (2007): 213–29. http://dx.doi.org/10.1007/s00044-007-9025-8.

Full text

APA, Harvard, Vancouver, ISO, and other styles

48

Hodgkin, Edward E., Andrew Miller, and Mark Whittaker. "A Monte Carlo pharmacophore generation procedure: Application to the human PAF receptor." Journal of Computer-Aided Molecular Design 7, no. 5 (1993): 515–34. http://dx.doi.org/10.1007/bf00124360.

Full text

APA, Harvard, Vancouver, ISO, and other styles

49

Andrianov, Alexander M., Ivan A. Kashyn, and Alexander V. Tuzikov. "Potential HIV-1 fusion inhibitors mimicking gp41-specific broadly neutralizing antibody 10E8: In silico discovery and prediction of antiviral potency." Journal of Bioinformatics and Computational Biology 16, no. 02 (2018): 1840007. http://dx.doi.org/10.1142/s0219720018400073.

Full text

Abstract:

An integrated computational approach to in silico drug design was used to identify novel HIV-1 fusion inhibitor scaffolds mimicking broadly neutralizing antibody (bNab) 10E8 targeting the membrane proximal external region (MPER) of the HIV-1 gp41 protein. This computer-based approach included (i) generation of pharmacophore models representing 3D-arrangements of chemical functionalities that make bNAb 10E8 active towards the gp41 MPER segment, (ii) shape and pharmacophore-based identification of the 10E8-mimetic candidates by a web-oriented virtual screening platform pepMMsMIMIC, (iii) high-th

APA, Harvard, Vancouver, ISO, and other styles

50

Owono Owono, Luc Calvin, Melalie Keita, Eugene Megnassan, Vladimir Frecer, and Stanislav Miertus. "Design of Thymidine Analogues Targeting Thymidilate Kinase ofMycobacterium tuberculosis." Tuberculosis Research and Treatment 2013 (2013): 1–13. http://dx.doi.org/10.1155/2013/670836.

Full text

Abstract:

We design here new nanomolar antituberculotics, inhibitors ofMycobacterium tuberculosisthymidine monophosphate kinase (TMPKmt), by means of structure-based molecular design. 3D models of TMPKmt-inhibitor complexes have been prepared from the crystal structure of TMPKmtcocrystallized with the natural substrate deoxythymidine monophosphate (dTMP) (1GSI) for a training set of 15 thymidine analogues (TMDs) with known activity to prepare a QSAR model of interaction establishing a correlation between the free energy of complexation and the biological activity. Subsequent validation of the predictabi

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!