Relevant bibliographies by topics / 3D QSAR pharmacophore

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic '3D QSAR pharmacophore'

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 lists of relevant articles, books, theses, conference reports, and other scholarly sources on the topic '3D QSAR pharmacophore.'

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.

Journal articles on the topic "3D QSAR pharmacophore"

1

Vaddavalli, Radha, Bagyanaryana Gaddam, and Pradeep Kumar Maddikara. "Discovery of Novel Inhibitors Against Resistant Streptococcus pneumoniae MurF Enzyme using Phamracophore Modeling and QSAR Analysis." International Journal of Drug Design and Discovery 2, no. 1 (2024): 403–12. https://doi.org/10.37285/ijddd.2.1.7.

Full text
Abstract:
Main aim of the current study was to discover novel inhibitors against Streptococcus pneumoniae MurF enzyme using analogue based drug design. Pharmacophore mapping and 3D-QSAR analysis was performed on some previously synthesized and evaluated sulfonamide derivatives which are known to be potent inhibitors of penicillin resistant Streptococcus pneumoniae MurF receptor. 3D-QSAR study based on the principle of alignment of pharmacophoric features was performed on the same set of inhibitors using the PHASE module of Schrodinger suite. A five point pharmacophore, ADHRR, with one hydrogen bond acce
APA, Harvard, Vancouver, ISO, and other styles
2

Kaur, Paramjit, Vikas Sharma, and Vipin Kumar. "Pharmacophore Modelling and 3D-QSAR Studies on -Phenylpyrazinones as Corticotropin-Releasing Factor 1 Receptor Antagonists." International Journal of Medicinal Chemistry 2012 (May 31, 2012): 1–13. http://dx.doi.org/10.1155/2012/452325.

Full text
Abstract:
Pharmacophore modelling-based virtual screening of compound is a ligand-based approach and is useful when the 3D structure of target is not available but a few known active compounds are known. Pharmacophore mapping studies were undertaken for a set of 50 N3-phenylpyrazinones possessing Corticotropin-releasing Factor 1 (CRF 1) antagonistic activity. Six point pharmacophores with two hydrogen bond acceptors, one hydrogen bond donor, two hydrophobic regions, and one aromatic ring as pharmacophoric features were developed. Amongst them the pharmacophore hypothesis AADHHR.47 yielded a statisticall
APA, Harvard, Vancouver, ISO, and other styles
3

Singh, Avineesh, and Harish Rajak. "STRUCTURAL EXPLORATION AND PHARMACOPHORIC INVESTIGATION OF PYRAZOLE BASED ANALOGS AS NOVEL HISTONE DEACETYLASE 1 INHIBITOR USING COMBINATORIAL STUDIES." International Journal of Pharmacy and Pharmaceutical Sciences 10, no. 3 (2018): 90. http://dx.doi.org/10.22159/ijpps.2018v10i3.22735.

Full text
Abstract:
Objective: Histone deacetylase inhibitors (HDACi) have four essential pharmacophores as cap group, connecting unit, a linker moiety and zinc binding group for their anticancer and histone deacetylase (HDAC) inhibition activity. On the basis of this fact, the objective of this research was to evaluate the exact role of pyrazole nucleus as connecting unit and its role in the development of newer HDACi.Methods: Ligand and structure-based computer-aided drug design strategies such as pharmacophore and atom based 3D QSAR modelling, molecular docking and energetic based pharmacophore mapping have be
APA, Harvard, Vancouver, ISO, and other styles
4

Choudhari, Prafulla, Manish Bhatia, Sujit Desai, Santosh Kumbhar, and Swapnil Jadhav. "Structural Feature Identification of Amidinophenylurea Derivatives for Factor VIIa Inhibition." International Journal of Drug Design and Discovery 5, no. 1 (2025): 1264–68. https://doi.org/10.37285/ijddd.5.1.3.

Full text
Abstract:
We describe the 3D QSAR and pharmacophore identification on 28 reported factor VIIa inhibitors. The QSAR and pharmacophore identification studies exhibited the significance of amidine group for factor VIIa inhibition.
APA, Harvard, Vancouver, ISO, and other styles
5

Shirbhate E., Divya, V. K. Patel, P. Patel, et al. "LEAD IDENTIFICATION OF HYDROXAMATE DERIVATIVE AS SELECTIVE HDAC2 INHIBITOR USING COMPUTATIONAL APPROACHES." INDIAN DRUGS 57, no. 07 (2020): 26–39. http://dx.doi.org/10.53879/id.57.07.12042.

Full text
Abstract:
Histone deacetylase (HDAC) inhibitors have been established as a novel class of anticancer agents. The HDAC enzyme plays a vital role in gene transcription for regulation of cell proliferation, migration and apoptosis, immune pathways and angiogenesis. In this work, a series of 49 hydroxamate derivatives with available IC50 data were analyzed by computational method for the identification of leads. 3D-QSAR and pharmacophore modeling investigation were accomplished to identify the crucial pharmacophoric features and correlate 3D-chemical structure with HDAC inhibitory activity. The e-pharmacoph
APA, Harvard, Vancouver, ISO, and other styles
6

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
7

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
8

Todkar, S. S., and A. H. Hoshmani. "DESIGN OF POTENTIAL CYCLOOXYGENASE INHIBITORS USING PHARMACOPHORE OPTIMIZATION BY MOLECULAR MODELING STUDIES." INDIAN DRUGS 52, no. 12 (2015): 16–22. http://dx.doi.org/10.53879/id.52.12.10154.

Full text
Abstract:
Recently discovery of relation between cyclooxygenase–2 (COX–2) inhibition and prevention of growth of cansar cells is a major area for research in medicinal chemistry, as it is free from side effects which are genetically shown by developed anticancer agents. In an attempt to develop potent and nontoxic COX–2 inhibitors, we have optimized the 1,5- diaryl pyrazole pharmacophore by using molecular modeling studies. In this paper we present results of 2D and 3D QSAR studies of a series of 22 molecules containing 1,5- diaryl pyrazole pharmacophore as selective COX–2 inhibitors. The 3D QSAR studie
APA, Harvard, Vancouver, ISO, and other styles
9

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
10

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
More sources

Dissertations / Theses on the topic "3D QSAR pharmacophore"

1

Vaqué, Marquès Montserrat. "In silico studies of the effect of phenolic compounds from grape seed extracts on the activity of phosphoinositide 3-kinase (PI3K) and the farnesoid x receptor (FXR)." Doctoral thesis, Universitat Rovira i Virgili, 2007. http://hdl.handle.net/10803/8664.

Full text
Abstract:
In silico studies of the effect of phenolic compounds from grape seed extracts on the activity of phosphoinositide 3-kinase (PI3K) and farnesoid X receptor (FXR)<br/><br/>Montserrat Vaqué Marquès <br/>En aquesta tesis es pretén aplicar metodologies computacionals (generació de farmacòfors i docking proteïna lligand) en l'àmbit de la nutigenòmica (ciència que pretén entendre, a nivell molecular, com els nutrients afecten la salut). S'aplicaran metodologies in silico per entendre a nivell molecular com productes naturals com els compostos fenòlics presents en la nostra dieta, poden modular la fu
APA, Harvard, Vancouver, ISO, and other styles
2

Chang, Cheng. "In silico approaches for studying transporter and receptor structure-activity relationships." Connect to this title online, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1117553995.

Full text
Abstract:
Thesis (Ph. D.)--Ohio State University, 2005.<br>Title from first page of PDF file. Document formatted into pages; contains xvii, 271 p.; also includes graphics. Includes bibliographical references (p. 245-269). Available online via OhioLINK's ETD Center
APA, Harvard, Vancouver, ISO, and other styles
3

Pratuangdejkul, Jaturong. "Modélisation moléculaire de la sérotonine et de son transporteur." Paris 5, 2005. http://www.theses.fr/2005PA05P634.

Full text
Abstract:
L'objet de cette thèse a été dans un premier temps d'établir les relations quantitatives entre la structure et l'activité en trois dimensions (3D-QSAR) de 121 composés chimiques afin de déterminer les propriétés physicochimiques requises pour que ces molécules soient transportées par SERT. A partir de cette étude nous avons pu élaborer un pharmacophore du transport par SERT. Nous avons basé cette première étude sur une analyse conformationnelle exhaustive de la sérotonine par chimie quantique. Nous avons pu montrer d'une part que les forces électrostatiques qui influencent la conformation de l
APA, Harvard, Vancouver, ISO, and other styles
4

Klenc, Jeffrey D. "Design and Synthesis of Novel Serotonin Receptor Ligands." Digital Archive @ GSU, 2010. http://digitalarchive.gsu.edu/chemistry_diss/50.

Full text
Abstract:
Novel and potent ligands to the serotonin7 (5-HT7) receptor have been synthesized. The synthesized compounds include a set of substituted pyrimidines which show high affinity to the 5-HT7 receptor, synthesized by previously described methods [1,2] in high yield. Comparing the affinities of substituted pyrimidines to previously calculated models [3,4] yielded new hypotheses about the nature of interaction between the pyrimidine ligands and the 5-HT7 binding site. Several new series of compounds were synthesized by various methods to validate these hypotheses, including a conjugate addition t
APA, Harvard, Vancouver, ISO, and other styles
5

Afzelius, Lovisa. "Computational Modelling of Structures and Ligands of CYP2C9." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis : Univ-bibl. [distributör], 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4016.

Full text
APA, Harvard, Vancouver, ISO, and other styles
6

Wang, Zih-Yang, and 王子洋. "3D-QSAR study and Pharmacophore modeling of Plasmodium falciparum DHODH inhibitors." Thesis, 2010. http://ndltd.ncl.edu.tw/handle/66184539845425573004.

Full text
Abstract:
碩士<br>國立彰化師範大學<br>生物技術研究所<br>98<br>Malaria, which is caused by infections of the human malaria parasites Plasmodium falciparum. It’s global infectious and Parasitic disease, approximately 40% of the world’s population is at risk of developing malaria. Each year, there are approximately 300–500 million cases of malaria (more in Africa), killing between one and three million people, the majority of whom are pregnant women and young children. The focus now is to reduce malaria parasite resistance and the toxicity of anti-malarial drugs. Plasomodium falciparum dihydroorotate dehydrogenase (PfDH
APA, Harvard, Vancouver, ISO, and other styles
7

Chen, Kuan-Ju, and 陳冠如. "Applying 3D-QSAR technique to construct the pharmacophore model of farnesyltransferase inhibitors." Thesis, 2008. http://ndltd.ncl.edu.tw/handle/52165476443295609708.

Full text
Abstract:
碩士<br>國立清華大學<br>分子醫學研究所<br>96<br>Abstract A set of 68 imidazole and cyanophenyl containing farnesyltransferase (FTase) inhibitors were subjected to three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using the comparative molecular field analysis (CoMFA) , comparative molecular similarity indices analysis (CoMSIA), and a pharmacophore building method, the Catalyst program. The structures of these inhibitors were generated theoretically, and the conformations used in the 3D-QSAR studies were defined by docking them into the known structure of FTase binding pocket th
APA, Harvard, Vancouver, ISO, and other styles
8

Chen, Yi-Ting, and 陳翊庭. "3D-QSAR Pharmacophore Identification for Tyrosinase Inhibitors using Molecular Docking and Catalyst." Thesis, 2007. http://ndltd.ncl.edu.tw/handle/68033788954867188588.

Full text
APA, Harvard, Vancouver, ISO, and other styles
9

Huang, Siao-Wun, and 黃孝文. "Discovery of potential drugs for Alzheimer’s disease by pharmacophore modeling, 3D-QSAR modeling, molecular dynamics simulations and virtual screening." Thesis, 2013. http://ndltd.ncl.edu.tw/handle/8ucmp8.

Full text
Abstract:
碩士<br>國立臺北科技大學<br>生化與生醫工程研究所<br>101<br>Alzheimer&apos;&apos;s disease (AD) is the most common progressive chronic neurodegenerative disorder characterized by loss of neurones particularly in those regions associated with cognitive functions and cortical atrophy. Neuropathological hallmarks include neurofibrillary tangles (NFTs) and amyloid-beta plaques. To date, no truly effective therapy drugs has been developed for AD. Previous studies show that tau protein and beta-secretase (BACE1) are two predominant targets for anti-AD drugs. In this study, we applied many computational approaches includ
APA, Harvard, Vancouver, ISO, and other styles
10

Shih, Kuei-Chung, and 石貴中. "Develop 3D-QSAR Combination Modeling Approach for Screening and Optimizing Target Protein Inhibitors Based on Pharmacophore, CoMFA, and CoMSIA in Silico." Thesis, 2011. http://ndltd.ncl.edu.tw/handle/71384727992471716894.

Full text
Abstract:
博士<br>國立清華大學<br>資訊工程學系<br>99<br>Quantitative Structure Activity Relationships (QSAR) is an important technique in the rational drug design, which was used to build computational models to find a statistically significant correlation between the receptor and inhibitors. There are two mainstream of 3D-QSAR technologies, namely Comparative Molecular Field Analysis (CoMFA)/ Comparative Molecular Similarity Index Analysis (CoMSIA) and Pharmacophore. Most significant function of pharamcophore model is to use 3D screen to recognize the related target protein inhibitors. However, the number of pharmac
APA, Harvard, Vancouver, ISO, and other styles

Book chapters on the topic "3D QSAR pharmacophore"

1

Vrontaki, Eleni, and Antonios Kolocouris. "Pharmacophore Generation and 3D-QSAR Model Development Using PHASE." In Methods in Molecular Biology. Springer New York, 2018. http://dx.doi.org/10.1007/978-1-4939-8630-9_23.

Full text
APA, Harvard, Vancouver, ISO, and other styles
2

Feuilleaubois, Eric, Véronique Fabart, and Jean-Pierre Doucet. "Application of neural networks to the 3D-pharmacophore search problem." In Trends in QSAR and Molecular Modelling 92. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1472-1_96.

Full text
APA, Harvard, Vancouver, ISO, and other styles
3

J. Chaudhari, Prashant. "In-Silico 3D QSAR And Pharmacophore Mapping of C-Kit Inhibitors Towards Anticancer Drug Development." In A rare benign lesion in the lung: Clear Cell “Sugar” tumor (CCST). Science Repository, 2018. http://dx.doi.org/10.31487/j.cor.2018.10.004.

Full text
APA, Harvard, Vancouver, ISO, and other styles
4

Mariappan, Gurusamy, and Anju Kumari. "Virtual Screening and Its Applications in Drug Discovery Process." In Advances in Medical Technologies and Clinical Practice. IGI Global, 2019. http://dx.doi.org/10.4018/978-1-5225-7326-5.ch005.

Full text
Abstract:
Virtual screening plays an important role in the modern drug discovery process. The pharma companies invest huge amounts of money and time in drug discovery and screening. However, at the final stage of clinical trials, several molecules fail, which results in a large financial loss. To overcome this, a virtual screening tool was developed with super predictive power. The virtual screening tool is not only restricted tool small molecules but also to macromolecules such as protein, enzyme, receptors, etc. This gives an insight into structure-based and Ligand-based drug design. VS gives reliable
APA, Harvard, Vancouver, ISO, and other styles
5

Jain, Sanmati K., Piyush Ghode, and Achal Mishra. "Isatin Derivatives as Human Intestinal Carboxylesterase Inhibitors: An Approach towards 3D-QSAR, Pharmacophore and Molecular Docking." In Current Aspects in Pharmaceutical Research and Development Vol. 2. Book Publisher International (a part of SCIENCEDOMAIN International), 2021. http://dx.doi.org/10.9734/bpi/caprd/v2/12980d.

Full text
APA, Harvard, Vancouver, ISO, and other styles
6

Chauhan, Arushi, and Pramod K. Avti. "Computational Approaches in Evaluating the 5-HT Subtype Receptor Mechanism of Action for Developing Novel Chemical Entities." In Frontiers in Computational Chemistry volume 7. BENTHAM SCIENCE PUBLISHERS, 2024. http://dx.doi.org/10.2174/9789815179033124070006.

Full text
Abstract:
The G-protein coupled receptor GPCR family is the most numerous and diversified set of membrane receptors linked with various neurological disorders like Epilepsy, Alzheimer's disease, Fronto-temporal dementia, Vascular dementia, Parkinson's disease, and Huntington's disease. They provide messages to the cell by interacting with various ligands, which include hormones, neurotransmitters, and photons. They are the focus of roughly one-third of the medications on the market today. Similarly, the subtype of the serotonin receptor, 5-hydroxytryptamine 2B (5-HT2B), belongs to the G-protein receptor
APA, Harvard, Vancouver, ISO, and other styles

Conference papers on the topic "3D QSAR pharmacophore"

1

Djokovic, Nemanja, Ana Postolovic, and Katarina Nikolic. "MOLECULAR MODELING OF 5‐[(AMIDOBENZYL)OXY]‐ NICOTINAMIDES AS SIRTUIN 2 INHIBITORS USING ALIGNMENT- (IN)DEPENDENT 3D-QSAR ANALYSIS AND MOLECULAR DOCKING." In 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac, 2021. http://dx.doi.org/10.46793/iccbi21.410dj.

Full text
Abstract:
The group of 5‐[(amidobenzyl)oxy]‐nicotinamides represents promising group of sirtuin 2 (SIRT2) inhibitors. Despite structural similarity, representatives of this group of inhibitors displayed versatile mechanisms of inhibition which hamper rational drug design. The aim of this research was to form a 3D-QSAR (3D-Quantitative Structure-Activity Relationship) model, define the pharmacophore of this subgroup of SIRT2 inhibitors, define the mode of protein-ligand interactions and design new compounds with improved predicted activity and pharmacokinetics. For the 3D-QSAR study, data set was generat
APA, Harvard, Vancouver, ISO, and other styles
2

Chen, Winston Yu-Chen, Po-Yuan Chen, Calvin Yu-Chian Chen, and Jing-Gung Chung. "Exploring 3D-QSAR pharmacophore mapping of azaphenanthrenone derivatives for mPGES-1 inhibition Using HypoGen technique." In 2008 IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB 2008). IEEE, 2008. http://dx.doi.org/10.1109/cibcb.2008.4675780.

Full text
APA, Harvard, Vancouver, ISO, and other styles
3

DUBE, PRITAM, SANTOSH MOKALE, and VIVEKANAND CHATPALLIWAR. "Insight into the structural requirement for Anticancer Activity: Pharmacophore Generation and 3D QSAR Analysis ." In The 19th International Electronic Conference on Synthetic Organic Chemistry. MDPI, 2015. http://dx.doi.org/10.3390/ecsoc-19-e004.

Full text
APA, Harvard, Vancouver, ISO, and other styles
4

Levovnik, Bojan D., Aleksa P. Alargić, Miloš M. Svirčev, and Goran I. Benedeković. "Building a 3D QSAR model with isopropylidene analogs of cytotoxic styryl-lactones." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.559l.

Full text
Abstract:
Styryl-lactones are a class of natural products and related analogs that exhibit diverse biological activities, including anticancer, anti-inflammatory, and antimicrobial properties. Since these compounds are routinely obtained in our laboratory from their O-isopropylidene precursors, we envisioned the project to examine and compare their respective structures and in-vitro activities. This paper presents a basic 3D-QSAR steric model built on a small set of 11 selected O-isopropylidene and styryl-lactone (particularly [3.3.0]furofuranone) ligands and their in vitro activities against an MCF-7 c
APA, Harvard, Vancouver, ISO, and other styles
You might also be interested in the extended bibliographies on the topic '3D QSAR pharmacophore' for particular source types:
Journal articles
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!

To the bibliography