Molecular Properties and Bio-Activity Score of 2{[2-(4-chlorophenyl)-4- oxoquinazolin-3(4H)-yl]amino}-N-(substitutedphenyl) Acetamides

Rajasekaran, S; Rao, GopalKrishna; Zonunsiami,

doi:10.18579/jpcrkc/2017/16/2/116437

Cited by 4 publications

(3 citation statements)

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“…Finally, the molecular properties related to bioavailability have been predicted using different methodologies already described in the literature, and the descriptors used for the quantification of the bioactivity allowed characterizing the studied peptide as being bioactive towards the Protease Inhibitor and the GPCR Ligand considered in the study. In this way, our work is on the same line as previous studies on the bioactivity of organic molecules [42] [43] with the novelty of being applied to a peptide of great therapeutic importance.…”

Section: Discussionmentioning

confidence: 80%

Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter

Frau¹,

Flores-Holgúın²,

Glossman‐Mitnik³

2019

CMB

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The SMD solvation model (Solvation Model based on the Density) and eight density functionals, CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and ωB97XD, were assessed in link with the Def2TZVP basis set for the calculation of the structure of the Leu-Enkephalin Opioid Peptide Neurotransmitter as well as their molecular properties. Through the Conceptual Density Functional Theory (CDFT), the entire chemical descriptors for the system were calculated. The active regions of the molecules necessary for electrophilic, nucleophilic and radical attacks were chosen through linking them with the corresponding Fukui functions. Furthermore, the prediction of the pKa value for the peptide is done with great accuracy as well as the ability of the studied molecule in acting as an efficient inhibitor of the formation of Advanced Glycation Endproducts (AGEs), which comprises of a useful knowledge for the development of drugs for preventing Alzheimer, Diabetes and Parkinson diseases. Lastly, the bioactivity scores for the studied peptides are predicted via various methodologies.

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Section: Discussionmentioning

confidence: 80%

Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter

Frau¹,

Flores-Holgúın²,

Glossman‐Mitnik³

2019

CMB

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“…Whereas a bioactivity score of -0.50 to 0.0 implies that it is moderately bioactive and a bioactivity scoreunder − 0.50 indicates that the molecule shows no biological activity. [35][36][37]. Thus from the above observations, we can say that melatonin can only function by binding GPCR.…”

Section: Molecular Dockingmentioning

confidence: 88%

Screening The Efficacy of Melatonin On Neurodegeneration Mediated By ER Stress, Inflammation And Oxidative Damage

Basha

Hemalatha

2021

Preprint

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Neurodegeneration may be defined as a clinical condition wherein neurons gradually lose their structural integrity, viability, functional abilities and the damage inflicted upon the neurons is often irreversible. The number of elderly patients suffering from Neurodegenerative disorders is expected to rise tremendously over the next couple of years. Thus, there is an urgent need to delve into and study the underlying cause and mechanisms, so that we may be able to develop more effective therapeutic strategies and drugs and better understand the origin and progression of the disease.The various mechanisms that have been observed to contribute to neurodegeneration include aggregation and accumulation of misfolded proteins, impaired autophagy, oxidative damage, neuroinflammation, mitochondrial defects, increased SUMOylation of proteins, impaired UPR pathways, disruption of axonal transport.Melatonin, a neurohormone is involved in a variety of functions including scavenging free radicals, synchronizing the circadian rhythm, mitigating immune response.Melatonin has shown to modulate the UPR pathway ,antioxidant pathway through Nrf2 and inflammatory pathway through NFκB. The study aims to determine the efficacy of melatonin on neurodegeneration mediated by ER stress, inflammation and oxidative damage through in silico approaches. The molecular targets chosen were ATF6, XBP1, PERK, Nrf2, NFκB and they were docked against melatonin. Additionally various physiochemical analysis such as ADME were also carried out to determine its drug ability. The findings were that melatonin not only shows excellent interactions with the targets but also possess drug-like physicochemical properties that makes it a valuable choice for the treatment of neurodegenerative disorders.

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“… With such prominent physiological significance and pharmaceutical utility of the 2,3-dihydroquinazolin-4(1H)-one skeletons, it became utmost importance to synthesize quinazolinone-incorporating heterocycles. Several methodologies have been developed for the synthesis of quinazolinone derivatives during the past decade. − However with the growing concern of environmental contagions due to chemical pollutants, it became utmost necessary to develop alternative methods to perform organic synthesis under environmentally benign conditions aiming to reduce the Eco-scale for the chemical transformation and thus improve the “greenness” of the process. − Eliminating the VOC’s (Volatile Organic Component) in organic synthesis is one of the many tactics to achieve greenness in the process.…”

Section: Introductionmentioning

confidence: 99%

Solvent-Free, Mechanochemically Scalable Synthesis of 2,3-Dihydroquinazolin-4(1H)-one Using Brønsted Acid Catalyst

Yashwantrao

Jejurkar

Kshatriya

et al. 2019

ACS Sustainable Chem. Eng.

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Although the synthesis of novel N-heterocyclic molecules is extremely demanding as well as challenging, the involvement of toxic solvents often triggers environmental safety concerns, resulting in process-engineering challenges. Herein, we have demonstrated a rapid, environmentally benign and energy efficient scalable method for the synthesis of 2,3-dihydroquinazolin-4(1H)-one by grinding in a mortar pestle as well as mechanochemically via ball milling using p-TSA catalyst. The ability to accomplish the reaction in the absence of solvent via grinding or milling with p-TSA catalyst, with an immediate reduction in the cost and operational procedures, features the significant advantages of this protocol. The scalability and significance of the operational parameters during mechanochemical milling in the tubular ball mill were also demonstrated. Excellent yield in short duration, large substrate scope, product scalability, and easy recoverability are the prime features of this mechanochemical solvent-free protocol for the synthesis of 2,3-dihydroquinazolin-4(1H)-one. The study also demonstrated the significant role of ball diameter to improve the efficiency of the milling operation in this mechanochemical synthesis.

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Molecular Properties and Bio-Activity Score of 2{[2-(4-chlorophenyl)-4- oxoquinazolin-3(4H)-yl]amino}-N-(substitutedphenyl) Acetamides

Cited by 4 publications

References 0 publications

Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter

Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter

Screening The Efficacy of Melatonin On Neurodegeneration Mediated By ER Stress, Inflammation And Oxidative Damage

Solvent-Free, Mechanochemically Scalable Synthesis of 2,3-Dihydroquinazolin-4(1H)-one Using Brønsted Acid Catalyst

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