Konu "Molecular docking" için listeleme
Toplam kayıt 46, listelenen: 1-20
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Benzimidazolone-piperazine/triazole/thiadiazole/furan/thiophene conjugates: Synthesis, in vitro urease inhibition, and in silico molecular docking studies
(Wiley, 2023)This study describes the synthesis, in vitro urease inhibition, and molecular docking studies of benzimidazolone derivatives incorporating the piperazine, triazole, thiadiazole, furan, thiophene, and thiosemicarbazide ... -
Chalcone-based dipolar cycloaddition of novel heteroaromatic compounds: Their anticancer examination
(Elsevier, 2023)In this study, new chalcone-isoxazole-based hybrid derivatives (12, 13, 18, and 21) and chalcone-triazole hybrid molecules (26) were synthesized using the click chemistry approach. Among these hybrid molecules, 12, 13, 21, ... -
Computational studies with flavonoids and terpenoids as BRPF1 inhibitors: in silico biological activity prediction, molecular docking, molecular dynamics simulations, MM/PBSA calculations
(Taylor & Francis Ltd., 2022)The BRPF1 protein is encoded by the BRPF1 gene. In addition, the BRPF1 gene is known to be upregulated in leukaemia. Recent studies have shown that it is also overexpressed in hepatocellular carcinoma (HCC) as well. ... -
Conventional and microwave irradiated synthesis, biological activity evaluation and molecular docking studies of highly substituted piperazine-azole hybrids
(Elsevier Science Inc, 2017)Azole derivatives (3, 6) obtained starting from 1-(2-methoxyphenyl)piperazine were converted to the corresponding Mannich bases containing beta-lactame or flouroquinolone core via a one pot three component reaction. the ... -
Design, synthesis and molecular modeling studies on novel moxifloxacin derivatives as potential antibacterial and antituberculosis agents
(Academic Press Inc Elsevier Science, 2019)Twenty-one novel alkyl/acyl/sulfonyl substituted fluoroquinolone derivatives were designed, synthesized and evaluated for their anti-tuberculosis and antibacterial activity. the targeted compounds were synthesized by the ... -
Design, synthesis, and computational studies of benzimidazole derivatives as new antitubercular agents
(Taylor & Francis Ltd., 2022)The increase in the drug-resistant strains of Mycobacterium tuberculosis has led researchers to new drug targets. The development of new compounds that have effective inhibitory properties with the selective vital structure ... -
Developing a scaffold for urease inhibition based on benzothiazoles: Synthesis, docking analysis, and therapeutic potential
(Wiley-V C Verlag GMBH, 2021)The synthesis, in silico molecular docking, and in vitro urease inhibition studies of a novel series of benzothiazole derivatives are reported. The title compounds in the two series, namely, 2-({5-[(benzothiazol-2-ylthio ... -
Development of new cyclophilin d receptor inhibitors for the treatment of multiple sclerosis
(Ankara University, 2022)Objective: In this study, it was aimed to carry out computational studies for the development of new molecules for the inhibition of the cyclophilin D (CypD) receptor, which causes the disability of mitochondrial function ... -
Discovery of 5-(or 6)-benzoxazoles and oxazolo[4,5-b]pyridines as novel candidate antitumor agents targeting hTopo II alpha
(Elsevier, 2021)Discovery of novel anticancer drugs which have low toxicity and high activity is very significant area in anticancer drug research and development. One of the important targets for cancer treatment research is topoisomerase ... -
Drug repositioning approach for the treatment of ankylosing spondylitıs
(Ankara University, 2022)Objective: In this study, it was aimed to determine an FDA-approved molecule that inhibits the IL-17 receptor, which is an important target for the prevention of inflammation in Ankylosing Spondylitis (AS), using the ... -
Elucidation of Bioactive compounds in flower extracts of Camellia sinensis by HPLC-DAD-MS/MS and their inhibitory effects on replicative bacterial DNA polymerases
(Elsevier, 2022)Camellia sinensis L. (C. sinensis) is an economically valuable crop whose leaves are used to produce tea. Tea flowers extracts (TFE) have been tested for their DNA polymerase inhibitory effect experimentally and in silico. ... -
Hydrazinyl thiazole linked indenoquinoxaline hybrids: Potential leads to treat hyperglycemia and oxidative stress; Multistep synthesis, alpha-amylase, and antioxidant activities
(Elsevier, 2022)A library of hydrazinyl thiazole-linked indenoquinoxaline hybrids 1-36 were synthesized via a multistep reaction scheme. All synthesized compounds were characterized by various spectroscopic techniques including EI-MS ... -
Identification of novel inhibitors of the ABC transporter BmrA
(Academic Press Inc., 2020)The resistance of microbes to commonly used antibiotics has become a worldwide health problem. A major underlying mechanism of microbial antibiotic resistance is the export of drugs from bacterial cells. Drug efflux is ... -
Imidazole-thiadiazole hybrids: A multitarget de novo drug design approach, in vitro evaluation, ADME/T, and in silico studies
(Wiley, 2024)A library of imidazole-thiadiazole compounds (1–24) was synthesized to explore their therapeutic applications. The compounds were subjected to meticulous in vitro evaluation against α-glucosidase, α-amylase, acetylcholinesterase ... -
In silico studies to develop new GSK3 beta inhibitors effective in the 's disease
(Bentham Science Publications, 2022)Background: Alzheimer's disease affects a large part of the world's population by prolonging the human life span and becoming an economic burden in the health system. Therefore, its treatment becomes more and more important ... -
In silico studies to develop new GSK3β inhibitors effective in the alzheimer's disease
(Bentham Science Publishers, 2022)Background: Alzheimer's disease affects a large part of the world’s population by prolonging the human life span and becoming an economic burden in the health system. Therefore, its treatment be-comes more and more important ... -
Mentha longifolia ssp. longifolia essential oil components as novel carbonic anhydrase isoform II and IX inhibitors: biological and molecular docking studies
(Bentham Science Publications, 2023)Background: Medicinal plant oils are used in the treatment of various human diseases due to their phytochemical components. Recently, enzyme inhibition studies have been increasing in cosmetics, the food industry, and ... -
Molecular docking, synthesis and biological evaluation (enzyme inhibition, antimicrobial and antioxidant) of methoxy benzoin/benzil/stilbenoid derivatives
(ACG Publications, 2022)In this study. methoxy benzoin compounds (1-10) were synthesized from the corresponding aromatic aldehydes based on a screening of biological activity. Oxidation and reduction of benzoins (1-10) yielded the corresponding ... -
Molecular modeling strategies of cancer multidrug resistance
(Elsevier, 2021)Cancer remains a leading cause of morbidity and mortality worldwide. Hence, the increase in cancer cases observed in the elderly population, as well as in children and adolescents, makes human malignancies a prime target ... -
MS hastalığının tedavisine yönelik yeni Sfingosin-1-Fosfat reseptör modülatörlerinin geliştirilmesi
(Konya Teknik Üniversitesi, Mühendislik ve Doğa Bilimleri Fakültesi, 2022)Hesaplamalı ilaç tasarımı; ilaç geliştirme prosesini hızlandırmakla birlikte maliyeti de düşürerek tıp mühendisliğinin önde gelen alanlarından birine dönüşmüştür. MS hastalığı ölümle sonuçlanmasının yanı sıra, hastalarda ...