Dengue virus replication inhibition by dibenzothiepin derivatives

Mihai, Dragoș Paul; Nițulescu, George Mihai; Smith, Jessica L.; Hirsch, Alec J.; Stecoza, Camelia Elena

doi:10.1007/s00044-018-02286-1

Cited by 6 publications

(3 citation statements)

References 25 publications

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“…Fifteen Dibenzo derivatives (Figure 1) were used to evaluate the possible interaction with both the androgen receptor and 5-reductase enzyme as follows: [24] 2 = 10H-Dibenzo[a,h]anthracen-7-ylamine [25] 3 = 10H-Dibenzo[b,e]Thiopyran [26] 4 = 1n-Dibenzo[a,h]anthracen-7-yl-Butamide [27] 5 = 1n-Dibenzo[a,h]fluoren-13-one oxime [28] 6 = 1n-Dibenzo[b,d]Thiophen-2-ol [29] 7 = 1n-Dibenzo[b,d]furan-2-ol [30] 8 = 1n-Dibenzo[b,d]furan-3-amine [31] 9 = 5,11-Dihydro-6H-dibenzo[b,e]azepin-6-one [32] 10 = 5-acetyl-5H-dibenzo[b,f]azepine [33] 11 = 6-imino-6,7-dihydo-5H-dibenzo[a,c]cycloheptene-5-carbonitrile [34] 12 = 7H-Dibenzo[c,g]carbazole [35] 13 = Dibenzo[a,j]Anthracene-7,14-dione [36] 14 = Dibenzo[b,d]thiophene-4-carbaldehyde [37] 15 = Dibenzo[b,e]thiepin-11(6H)-one [38]…”

Section: Methodsmentioning

confidence: 99%

Theoretical evaluation of interaction of some dibenzo derivatives on both androgen receptor and 5α-reductase enzyme

Figueroa‐Valverde¹,

Rosas-Nexticapa²,

Alvarez-Ramirez³

et al. 2022

Clin Cancer Investig J

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There are several drugs to treat cancer; nevertheless, some can produce adverse effects, such as hypertension, hepatic injury, and erectile dysfunction. In the search for new therapeutic alternatives, some Dibenzo derivatives have been used for treating cancer; however, other data suggest that Dibenzo derivatives can increase this clinical pathology. All these data are confusing; perhaps this phenomenon is due to the different chemical structures of each Dibenzo-derivative. Analyzing this data, this research aimed to evaluate the possible interaction of some Dibenzo derivatives (compounds 1 to 15) on some biomolecules involved in prostate cancer, such as androgen receptor and 5α-reductase enzyme using flutamide, dutasteride, and finasteride drugs as theoretical tools in a Docking model. The results showed that some Dibenzo derivatives (9, 11, and 15) could interact with the androgen receptor surface. Besides, the Dibenzo derivatives 2, 5, and 13 may interact with the 5α-reductase enzyme surface. In conclusion, these data suggest that some Dibenzo derivatives could be good candidates for the treatment of prostate cancer.

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Section: Methodsmentioning

confidence: 99%

Theoretical evaluation of interaction of some dibenzo derivatives on both androgen receptor and 5α-reductase enzyme

Figueroa‐Valverde¹,

Rosas-Nexticapa²,

Alvarez-Ramirez³

et al. 2022

Clin Cancer Investig J

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“…The crystal structure of NavAb sodium channel was obtained from RCSB PDB database (PDB ID: 6MVX) [20][21][22][23][24][25]. Protein structure was optimized using UCSF Chimera 1.13.1 [26], by removing all solvent and ligand molecules and by adding polar hydrogens.…”

Section: Molecular Docking Simulations and Physico-chemical Propertie...mentioning

confidence: 99%

Synthesis, Spectral Characterization and Molecular Docking Studies of New N3-Aryl- And N3-Alkyl-Barbituric Acid Derivatives With Potential Local Anaesthetic Action

NICOLESCU

2023

FARMACIA

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Azoles and their derivatives have generated increasing pharmacological interest due to their properties as well as the wide range of links between structure and biological activity. Herein, starting from Löfgren's principle regarding the synthesis of a local anaesthetic, docking studies took into account the complex architecture of voltage-gated sodium channels, the nature of the membranes, and the way of administering the local anaesthetic. Thus, the present research aims at the spectral characterization and molecular docking studies of the newly synthesized compounds containing an ester-type anaesthetic chain substituted with an azole ring, having a hydrophilic character and a pyrimidine ring, as a lipophilic group. The HPLC, FT-IR, RMN ( 1 H-și 13 C-RMN) and mass spectrometry methods were used to characterize the obtained compounds. Molecular docking studies were performed using the crystal structure of the NavAb voltage-gated sodium channel obtained from the PDB RCSB (PDB ID: 6MVX) database to predict local anaesthetic activity. RezumatAzolii și derivații lor au generat un interes farmacologic în creștere datorită proprietăților lor, precum și a gamei largi de relații dintre structură și activitatea biologică. Pornind de la principiul lui Löfgren în ceea ce privește sinteza unui anestezic local, studiile de docking au luat în considerare arhitectura complexă a canalelor de sodiu voltaj-dependente, natura membranelor și modul de administrare al anestezicului local. Astfel, cercetarea de față are ca scop caracterizarea spectrală și studii de docking molecular a compușilor nou sintetizați care conțin un lanț anesteziofor de tip ester substituit cu un inel azolic, având un caracter hidrofil și un inel pirimidinic, ca grupare lipofilă. Au fost utilizate metodele HPLC, FT-IR, RMN ( 1 H-și 13 C-RMN) și spectrometria de masă pentru a caracteriza compușii obținuți. Studiile de docking molecular au fost efectuate folosind structura cristalină a canalului de sodiu voltaj-dependent NavAb, obținut din baza de date PDB RCSB (PDB ID: 6MVX) pentru a prezice activitatea anestezică locală.

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“…The objective of the study is to develop a correlation between in vitro and in silico results. It is observed that majority of compounds appear to inhibit only the viral helicase, while others inhibit both helicase and D4 receptors but the mechanism is very complex [215]. Lv (2018) studied target proteins of Japanese encephalitis virus(JEV) for drug repurposing since there is no drugs available for successful treatment.…”

Section: Drug Repurposing For Infectious Diseasesmentioning

confidence: 99%

Exploring the new horizons of drug repurposing: A vital tool for turning hard work into smart work

Kumar

Harilal

Gupta

et al. 2019

European Journal of Medicinal Chemistry

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a b s t r a c tDrug discovery and development are long and financially taxing processes. On an average it takes 12e15 years and costs 1.2 billion USD for successful drug discovery and approval for clinical use. Many lead molecules are not developed further and their potential is not tapped to the fullest due to lack of resources or time constraints. In order for a drug to be approved by FDA for clinical use, it must have excellent therapeutic potential in the desired area of target with minimal toxicities as supported by both pre-clinical and clinical studies. The targeted clinical evaluations fail to explore other potential therapeutic applications of the candidate drug. Drug repurposing or repositioning is a fast and relatively cheap alternative to the lengthy and expensive de novo drug discovery and development. Drug repositioning utilizes the already available clinical trials data for toxicity and adverse effects, at the same time explores the drug's therapeutic potential for a different disease. This review addresses recent developments and future scope of drug repositioning strategy.

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Dengue virus replication inhibition by dibenzothiepin derivatives

Cited by 6 publications

References 25 publications

Theoretical evaluation of interaction of some dibenzo derivatives on both androgen receptor and 5α-reductase enzyme

Theoretical evaluation of interaction of some dibenzo derivatives on both androgen receptor and 5α-reductase enzyme

Synthesis, Spectral Characterization and Molecular Docking Studies of New N3-Aryl- And N3-Alkyl-Barbituric Acid Derivatives With Potential Local Anaesthetic Action

Exploring the new horizons of drug repurposing: A vital tool for turning hard work into smart work

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Dengue virus replication inhibition by dibenzothiepin derivatives

Cited by 6 publications

References 25 publications

Theoretical evaluation of interaction of some dibenzo derivatives on both androgen receptor and 5&alpha;-reductase enzyme

Theoretical evaluation of interaction of some dibenzo derivatives on both androgen receptor and 5&alpha;-reductase enzyme

Synthesis, Spectral Characterization and Molecular Docking Studies of New N3-Aryl- And N3-Alkyl-Barbituric Acid Derivatives With Potential Local Anaesthetic Action

Exploring the new horizons of drug repurposing: A vital tool for turning hard work into smart work

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Theoretical evaluation of interaction of some dibenzo derivatives on both androgen receptor and 5α-reductase enzyme

Theoretical evaluation of interaction of some dibenzo derivatives on both androgen receptor and 5α-reductase enzyme