In silico Design, Synthesis and Pharmacological screening of Quinazolinones as NMDA receptor antagonists for Anticonvulsant activity: Part II

Nerkar, Amit G.; Sahu, Megha; Sawant, Sanjay D.

doi:10.5530/jyp.2015.4.4

Cited by 7 publications

(6 citation statements)

References 7 publications

(18 reference statements)

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“…In silico screening [13][14][15] Chemdraw 8.0 was used to convert 2-D chemskech files into 3-D Mol Files. Further these were uploaded into the server to obtain BAS activity Predictions, pLoP values and ADME predictions respectively.…”

Section: Methodsmentioning

confidence: 99%

In silico Prioritization of some Tetrazole Chalcones for Anticonvulsant Activity

Mohite¹,

Pawar²

2019

IJPTR

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In silico predictions of molecules have quenched the thirst of drug discovery as it provides insight for the prioritization of the molecules for in vivo or in vitro pharmacological evaluations. Molecules for series PTC 1-7 and CPTC 1-7 were subjected for in silico biological activity predictions, partition coefficient predictions (pLog P) and ADME predictions using PASS server, mol-inspiration software and PreADMET software respectively. This gave biological activity score (BAS), ADME predictions and LogP predictions (pLog P) for anticonvulsant activity. The standard Log P required for anticonvulsant activities being +2.00, molecules were also prioritized based on this pLogP criteria. In the protocol for BAS prediction, clinically used anticonvulsant agents were included and similarly followed for Log P predictions. The protocol was thus validated by comparing the correlation between pLog P and BAS. Molecules were also prioritized using the above protocol. The BAS score for selected the first five prioritized molecules was in the range of 0.30-0.61, Memantine showed a BAS of 0.93, which was used as standard in the prioritization protocol. The molecules CPTC 3 showed a BAS of 0.61 as compared with Memantine with BAS of 0.93. PTC 3 , PTC 2 , PTC 1, CPTC 2 , CPTC 3 , & CPTC 4 can serve is an in silico lead and outcome of in silico virtual screening for BAS predictions with ADME property & pLog P prioritization. Thus molecules were prioritized for anticonvulsant activity.

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Section: Methodsmentioning

confidence: 99%

In silico Prioritization of some Tetrazole Chalcones for Anticonvulsant Activity

Mohite¹,

Pawar²

2019

IJPTR

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“…According to Nerkar et al (2012), if the predicted absorption of a compound is more than 70%, it can be stated that the intestines have a high ability to absorb these compounds and can reach their target receptors. The result of toxicity hazard also suggests that the compound has reactive functional group when orally administrated.…”

Section: Prediction Of Compound Absorption With Parameters Of Hiamentioning

confidence: 99%

Molecular Mechanism of Inhibition of Cell Proliferation: An In Silico Study of the Active Compounds in <i>Curcuma longa</i> as an Anticancer

Kusuma

Utomo

Susanti

2022

J.Tropical Biodiversity Biotechnology

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Cancer is one of the death causes in the world. Many plants act as anticancer, one of them is Curcuma longa. The purpose of this study was to analyze the molecular mechanism of compounds in Curcuma longa as an anticancer using in silico. These research methods included exploration of the active compounds of Curcuma longa plants, prediction of their activity, human intestinal absorption test, test of Lipinski's rule of five, molecular docking, and interactions of receptor with compounds as well as signaling pathways. The results showed that Curcuma longa had 20 compounds that have the potential as an anticancer. As many as 5 of the 20 active compounds, namely α-curcumene, curcumenol, curcumin, curcumin II, and curcumin III had a value of Pa > 0.3 and HIA above 80%. The results of molecular docking of α-curcumene, curcumenol, curcumin, curcumin II, and curcumin III compounds with protein receptors of VEGFR-2, EGFR, and FGFR-1 showed ∆Gbind values of -5.0 to -7.5 kcal/mol. The compound in Curcuma longa that had the most effective activity as an anticancer was curcumin with a ∆Gbind value of -7.5 kcal/mol at the FGFR-1 receptor. Curcumin molecular mechanism as antiproliferative was revealed computationally through inhibition of the PI3K/AKT/mTOR pathway.

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“…During the course of the experiment, the general behaviour of the animal was normal. [21][22][23][24] To ensure proper testing, prior to the testing for 24hr period mice had free access to food and water. All the experimental protocols were approved by the institutional animal ethical committee according to OECD guidlines 425.…”

Section: Pharmacological Screeningmentioning

confidence: 99%

“…Controls received the vehicle only 30 minutes after subcutaneous (s. c.) or 60 minutes after p.o treatment the animals were injected with subcutaneous dose of 125 mg/kg 23,24 NMDA (N-methyl-D-aspartate). During the next 120 minutes the occurrence of clonic seizures, tonic seizures & death was recorded at dose levels of the test 100 mg/kg to 4000 mg/kg.…”

Section: Antagonism Of Nmda Induced Convulsions (Anticonvulsant Activmentioning

confidence: 99%

In Silico Screening, Synthesis And Pharmacological Screening of Quinazolinones Containing Oxazepinone Ring as NMDA Receptor Antagonists for Anticonvulsant Activity: Part -I

Sahu¹,

Nerkar²,

Chikhale³

et al. 2014

JYP

Self Cite

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Background: NMDA receptor specifically NR2B subunit plays a major role in eliptogenisis. Antagonists at NR2B receptor site have importance in design of anticonvulsant agents. Some quinazolinones and oxazepine have inherent drug likeliness for anticonvulsant activity. In this research work in silico biological activity spectrum (BAS), ADME prediction, Log P predictions and docking was carried out. A library of quinazolinones with oxazepinone ring was designed, from this library 3-(6-halo-2-methyl-oxoquinazolin-3-(4H-yl)-2-(substituted phenyl)-2, 3-dihydro-1,3-oxazepine-4,7-dione (AMQ 1-5 ) were prioritized for actual synthesis and pharmacological screening for NMDA receptor antagonistic activity. Method: The prioritized molecules were synthesized and characterized by melting point, IR, 1 H-NMR, TLC and elemental analysis. AOT was performed to determine LD 50 of prioritized molecules, further compounds were evaluated for their in vivo antagonistic activity on NMDA induced convulsions in mice. Result: Prioritized molecules AMQ 1-5 exhibited potent antagonistic activity on NMDA receptor. Conclusion: The compound of series AMQ 1 and AMQ 5 were showed significant activity compared to standard memantine used in the assay.

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In silico Design, Synthesis and Pharmacological screening of Quinazolinones as NMDA receptor antagonists for Anticonvulsant activity: Part II

Cited by 7 publications

References 7 publications

In silico Prioritization of some Tetrazole Chalcones for Anticonvulsant Activity

In silico Prioritization of some Tetrazole Chalcones for Anticonvulsant Activity

Molecular Mechanism of Inhibition of Cell Proliferation: An In Silico Study of the Active Compounds in <i>Curcuma longa</i> as an Anticancer

In Silico Screening, Synthesis And Pharmacological Screening of Quinazolinones Containing Oxazepinone Ring as NMDA Receptor Antagonists for Anticonvulsant Activity: Part -I

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