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Relevant bibliographies by topics / PHARMACOPHORE MODELING / Dissertations / Theses

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Dissertations / Theses on the topic 'PHARMACOPHORE MODELING'

Author: Grafiati

Published: 11 September 2023

Last updated: 25 July 2025

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1

Vendruscolo, Maria Helena. "Obtenção de iridoides de espécies nativas da flora do Rio Grande do Sul, modificações estruturais, determinação da atividade anti-Leishmania amazonensis in vitro e modelagem molecular." reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2017. http://hdl.handle.net/10183/166272.

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Iridoides são metabólitos secundários provenientes de angiospermas eudicotiledôneas, presentes principalmente em espécies das ordens Gentianales e Lamiales. Os iridoides dividem-se em carbocíclicos e seco-iridoides, ocorrendo comumente na forma glicosilada. Estes compostos são marcadores taxonômicos em algumas famílias vegetais e apresentam diversas atividades biológicas tais como cardiovascular, neuroprotetora e anti-Leishmania. Diante da importância dos iridoides, este trabalho teve como finalidade a prospecção química destes metabólitos em espécies nativas do Rio Grande Grande dos Sul, bem

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2

Argade, Malaika. "Galantamine's Deconstruction in the Quest of a PAM Pharmacophore." VCU Scholars Compass, 2018. https://scholarscompass.vcu.edu/etd/5461.

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Alzheimer’s disease is a progressive neurodegenerative disorder generally affecting people above the age of 65 years. Even though the pathophysiological hallmarks of AD were established more than a hundred years ago, there is yet to be a drug that can stop its characteristic neuronal damage. Of the five currently FDA-approved drugs, galantamine has a unique mechanism of action. Apart from being an AChE inhibitor, galantamine can effectively potentiate (positive allosteric modulator) the effect of agonists at nAChRs at concentrations lower than those required for its action as an AChE inhibitor

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3

Aldhumani, Ali Hamed. "Pharmacophore Model Development: Targeting Noncoding RNA for Antibacterial/Antiviral Drug Discovery." Ohio University / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1610705872573225.

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4

Varela, Rial Alejandro 1993. "In silico modeling of protein-ligand binding." Doctoral thesis, TDX (Tesis Doctorals en Xarxa), 2022. http://hdl.handle.net/10803/673579.

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The affinity of a drug to its target protein is one of the key properties of a drug. Although there are experimental methods to measure the binding affinity, they are expensive and relatively slow. Hence, accurately predicting this property with software tools would be very beneficial to drug discovery. In this thesis, several applications have been developed to model and predict the binding mode of a ligand to a protein, to evaluate the feasibility of that prediction and to perform model interpretability in deep neural networks trained on protein-ligand complexes.<br>La afinidad de un fármaco

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5

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.

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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

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6

Shah, Urjita H. "A Roadmap for Development of Novel Antipsychotic Agents Based on a Risperidone Scaffold." VCU Scholars Compass, 2017. http://scholarscompass.vcu.edu/etd/4804.

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Schizophrenia is a chronic psychotic illness affecting ~21 million people globally. Currently available antipsychotic agents act through a dopamine D2 receptor mechanism, and produce extrapyramidal or metabolic side effects. Hence, there is a need for novel targets and agents. The mGlu2/5-HT2A receptor heteromer has been implicated in the action of antipsychotic agents, and represents a novel and attractive therapeutic target for the treatment of schizophrenia. A long-term goal of this project is to synthesize bivalent ligands where a 5-HT2A receptor antagonist is tethered to an mGlu2 PAM via

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7

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

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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

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8

Wong, Carmen Ka-Wing. "Unlocking mechanisms implicated in drug-induced bizarre idiosyncratic behaviours - learning from people and molecules." Thesis, The University of Sydney, 2016. http://hdl.handle.net/2123/16263.

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Zolpidem, an imidazopyridine hypnotic, which acts on GABA‐A receptors has been associated with the development of a number of disturbing neuropsychiatric adverse drug reactions (ADRs) including parasomnias, amnesia and hallucinations. Although other non-hypnotic medications are also implicated in the induction of such adverse events; the mechanism behind these ADRs remains elusive and have been postulated to arise from off-target receptor or pathway activation resulting in the disruption and dysregulation of keyneurotransmitters including GABA, acetylcholine, noradrenaline and dopamine. Using

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9

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.

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10

Junior, Nilson Nicolau. "Diferenças Estruturais e \"Docking\" Receptor-Ligante da Proteína E7 do Vírus do Papiloma Humano (HPV) de Alto e Baixo Riscos para o Câncer Cervical." Universidade de São Paulo, 2013. http://www.teses.usp.br/teses/disponiveis/17/17135/tde-13062013-092311/.

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O câncer cervical afeta milhões de mulheres em todo o mundo a cada ano. A maioria dos casos de câncer cervical é causada pelo vírus do papiloma humano (HPV) que é sexualmente transmissível. Cerca de 40 tipos de HPV infectam o colo do útero e estes são designados como sendo de alto ou de baixo risco com base no seu potencial para provocar lesões de alto grau e câncer. A oncoproteína E7 do HPV está diretamente envolvida no aparecimento de câncer de colo do útero. Esta se associada com a proteína pRb e outros alvos celulares que promovem a imortalização celular e carcinogênese. Apesar de muito pr

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11

Berry, Michael. "Massively-Parallel Computational Identification of Novel Broad Spectrum Antivirals to Combat Coronavirus Infection." University of the Western Cape, 2015. http://hdl.handle.net/11394/8321.

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Philosophiae Doctor - PhD<br>Given the significant disease burden caused by human coronaviruses, the discovery of an effective antiviral strategy is paramount, however there is still no effective therapy to combat infection. This thesis details the in silica exploration of ligand libraries to identify candidate lead compounds that, based on multiple criteria, have a high probability of inhibiting the 3 chymotrypsin-like protease (3CUro) of human coronaviruses. Atomistic models of the 3CUro were obtained from the Protein Data Bank or theoretical models were successfully generated by homology m

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12

Lin, Hsuan-Yu, and 林宣佑. "Structure-based pharmacophore modeling to discover novel CCR5 inhibitors." Thesis, 2018. http://ndltd.ncl.edu.tw/handle/x7cb64.

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碩士<br>國立臺北科技大學<br>化學工程與生物科技系生化與生醫工程碩士班<br>106<br>C-C chemokine receptor type 5 (CCR5), a member of G protein-coupled receptors (GPCRs), not only plays a significant role in inflammatory responses, but also correlates with HIV infection and cancer progression. Recently, blocking of CCR5 was considered as an effective strategy in HIV/cancers therapy. However, only Maraviroc has been approved by FDA in 2007, while the other CCR5 inhibitors were failed in their clinical trials. For searching novel, effective and safe CCR5 inhibitors, a series of computer-aided drug design was performed, including

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13

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.

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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

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14

Hsia, Hand-Some, and 夏漢聲. "Discovery of novel kDNA inhibitors by Pharmacophore, QSAR modeling and virtual screening." Thesis, 2012. http://ndltd.ncl.edu.tw/handle/qu8r95.

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碩士<br>國立臺北科技大學<br>化學工程研究所<br>100<br>Human African trypanosomiasis (HAT) or sleeping sickness is caused by subspecies of the parasitic hemoflagellate Trypanosoma brucei. The chemotherapy of HAT currently centers on only small numbers of drugs, most of these were discovered more than forty years, and are plagued by various side effects. In quest of possible ways to understand the structural requirement for anti-trypanosomal mechanism and design novel compounds, the Hypogen 3D-QSAR pharmacophore analysis, CoMFA, virtual screening, docking and molecular dynamics can be powerful tools, which had th

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15

Wallach, Izhar. "Improving Posing and Ranking of Molecular Docking." Thesis, 2012. http://hdl.handle.net/1807/34955.

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Molecular docking is a computational tool commonly applied in drug discovery projects and fundamental biological studies of protein-ligand interactions. Traditionally, molecular docking is used to address one of three following questions: (i) given a ligand molecule and a protein receptor, predict the binding mode (pose) of the ligand within the context of a receptor, (ii) screen a collection of small-molecules against a receptor and rank ligands by their likelihood of being active, and (iii) given a ligand molecule and a target receptor, predict the binding affinity of the two. Here, we focus

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16

Lin, Yu-Shan, and 林郁珊. "Design hDHODH Inhibitors and TP Inhibitors Using Pharmacophore Modeling and Virtual Screening Techniques." Thesis, 2012. http://ndltd.ncl.edu.tw/handle/59964333979902596975.

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碩士<br>國立清華大學<br>資訊工程學系<br>100<br>In this research, our objective is to build the pharmacophore models for selected target proteins that can identify inhibitors with high biological activities and to execute computer-aided drug design. Human dihydroorotate dehydrogenase (hDHODH) is an enzyme which is strongly correlated with certain cancers and autoimmune and inflammatory diseases. Thromboxane A2 receptor (TP) promotes platelet aggregation when activated by thromboxane A2, but over activation of TP may lead to thrombosis and other cardiovascular diseases. Due to the importance of these two prot

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Wang, Yen Ling, and 王彥苓. "Design Checkpoint Kinase 2 Inhibitors by Pharmacophore Modeling, Virtual Screening and Combinatorial Fusion Techniques." Thesis, 2013. http://ndltd.ncl.edu.tw/handle/08929756379846437975.

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碩士<br>長庚大學<br>資訊工程學系<br>101<br>DNA-damage is induced by ionizing radiation, genotoxic chemicals or collapsed replication forks. When DNA was damaged or the responses of cells were failure, the mutation associated with the breast or ovarian cancer of genes may occur. To prevent and repair the DNA-damage, mammalian cells will control and stabilize the genome by cell cycle checkpoint. Checkpoint kinase 2 (Chk2) has a great effect on DNA-damage and plays an important role in response to DNA double-strand breaks and related lesions. In this study, we will concentrate on Chk2 and the purpose is to f

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18

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.

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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''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

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19

Li, Pin-Yu, and 李品佑. "The discovery of novel influenza endonuclease inhibitors by molecular docking, pharmacophore modeling, and virtual screening." Thesis, 2011. http://ndltd.ncl.edu.tw/handle/3v7fu8.

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碩士<br>國立臺北科技大學<br>化學工程研究所<br>99<br>Influenza A virus, a major cause of human and animal loss, reproduces rapidly, mutates frequently and occasionally crosses species barriers. The recent emergence around the world of pig influenza related to highly pathogenic forms of the human virus has emphasized the urgent need for new effective therapies. Influenza endonuclease is an attractive target of antiviral therapy for influenza infections. In this study, molecular docking was used to dock 49 influenza endonuclease inhibitors into the active site of the influenza endonuclease with the purpose of des

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20

Wang, Chih-Lun, та 王志倫. "Discovery of novel 5α-reductase type II inhibitors by 3D-QSAR modeling, pharmacophore modeling, virtual screening, molecular docking and molecular dynamics simulations". Thesis, 2013. http://ndltd.ncl.edu.tw/handle/42hwgv.

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碩士<br>國立臺北科技大學<br>化學工程研究所<br>101<br>Benign prostatic hyperplasia (BPH) is caused by the augmented levels of androgen dihydrotestosterone (DHT) that is involved in the growth of prostate in human. 5a-Reductase type II (5aR2) is an intracellular enzyme that catalyzes the formation of DHT from testosterone; hence the inhibition of 5aR2 has emerged as one of the most promising strategies for the treatment of BPH. However, the steroidal structure of 5aR2 inhibitors may incur hormonal adverse effects. Until recently, an effective anti-BPH drug without side effects has not been discovered. Therefore,

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21

Chen, Mu-Jia, and 陳沐家. "Discovery of novel anti-atherosclerotic compounds by pharmacophore modeling, virtual screening, molecular docking and molecular dynamics simulations." Thesis, 2012. http://ndltd.ncl.edu.tw/handle/425azy.

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碩士<br>國立臺北科技大學<br>生物科技研究所<br>100<br>Atherosclerosis is a chronic inflammatory disease characterized by the accumulation of lipids and fibrous elements in the large arteries; moreover, it is the primary cause of cardiovascular diseases. In previous studies, a great number of anti-atherosclerotic drugs have been developed but several side effects were found in animal and human studies. Until recently, an effective anti-atherosclerotic drug without side effects has not been discovered. Therefore, we applied many computational approaches including pharmacophore modeling, virtual screening, molecul

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22

BHARDWAJ, SHANU. "A DRUG REPURPOSING APPROACH THROUGH PHARMACOPHORE MODELING AND MOLECULAR DOCKING TO MANAGE ALZHEIMER’S DISEASE VIA GSK-3β MODULATION". Thesis, 2023. http://dspace.dtu.ac.in:8080/jspui/handle/repository/19814.

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Alzheimer’s Disease is progressive disorder whose pathophysiology and therapeutic status still stands unclear. As of now, all the therapies are confined to symptomatic relief, disease modifying therapies are therefore the need of the hour. Modulation in Wnt cascade has already been linked to varied disorders which include AD and type 2 diabetes mellitus too. The interlink between insulin signaling pathway and Wnt cascade has been well acknowledged through a number of preclinical and clinical studies. This in silico-based study is focused upon investigating the link between curative

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23

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.

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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

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24

Shahani, Vijay Mohan. "An Exploration into the Molecular Recognition of Signal Transducer and Activator of Transcription 3 Protein Using Rationally Designed Small Molecule Binders." Thesis, 2013. http://hdl.handle.net/1807/43719.

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Signal transducer and activator of transcription 3 (STAT3) is a cancer-driving proto-oncoprotein that represents a novel target for the development of chemotherapeutics. In this study, the functional requirements to furnish a potent STAT3 inhibitor was investigated. First, a series of peptidomimetic inhibitors were rationally designed from lead parent peptides. Prepared peptidomimetics overcame the limitations normally associated with peptide agents and displayed improved activity in biophysical evaluations. Notably, lead peptidomimetic agents possessed micromolar cellular activity which was u

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