Identification of novel PARP-1 inhibitors by structure-based virtual screening

Hannigan, Kevin; Kulkarni, Shridhar S.; Bdzhola, Volodymyr G.; Golub, Andriy G.; Yarmoluk, S. M.; Talele, Tanaji T.

doi:10.1016/j.bmcl.2013.09.007

Cited by 22 publications

(11 citation statements)

References 21 publications

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“…During the original hypothesis generation, Fischer's randomization test was performed simultaneously and produced 99 random spreadsheets based on a 99% significance level. [17][18][19] In general, a good pharmacophore model should be statistically significant, estimate the activity of molecules accurately, and retrieve active compounds from a database. The generated pharmacophore models were validated using a set of parameters including cost analysis, Fischer's randomization test, the leave-oneout method, test set prediction, and a decoy set.…”

Section: Pharmacophore Model Generation and Validationmentioning

confidence: 99%

An in silico protocol for identifying potential poly(ADP-ribose)polymerase-1 (PARP-1) inhibitors from chemical databases

Niu

2015

New J. Chem.

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Section: Pharmacophore Model Generation and Validationmentioning

confidence: 99%

An in silico protocol for identifying potential poly(ADP-ribose)polymerase-1 (PARP-1) inhibitors from chemical databases

Niu

2015

New J. Chem.

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“…Bu kapsamda indazol-2-karboksamid ve kinazolinon yapıları sentezlenmiş ve oldukça etkili olan aşağıdaki bileşik tanımlanmıştır (28). Yukarıda verilen şekilde sentezlenen 2-fenil-2H-indazol-7-karboksamid türevlerinin oldukça etkili bileşikler olduğu ve önder bileşik olarak kullanılabileceği düşünülmüştür (29).…”

Section: Parp İnhibitörü Moleküller üZerinde Araştırmalarunclassified

A New Approach in Cancer Treatment: Poly(ADP-Ribose) Polymerase-1 Inhibitors

Tok¹,

Kaymakçıoğlu²

2015

MUSBED

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Kanser tedavisinde yeni bir yaklaşım: Poli (ADP-riboz) polimeraz-1 inhibitörleri Genetik materyal olan DNA'da iç ve dış etkenler sonucu hasar oluşabilir. Normal bir hücrede bu hasarı onarabilecek çok sayıda tamir mekanizması vardır. Bunlardan biri de PARP-1 enzimidir. PARP-1, nikotinamid adenin dinükleotidden ADP-riboz yapılarını protein akseptörüne transfer eder. Böylece tek zincir DNA kırıkları onarılır. PARP-1'in inhibisyonu durumunda ise bu tek zincir DNA kırıkları onarılamaz ve çift zincir DNA kırıkları oluşur. Sonuçta hücre nekrozise ya da apoptozise gider. Kanser tedavisinde tümörlü hücrelerin PARP-1 inhibisyonuyla öldürülmesi amaçlanmaktadır. Bu amaçla son on yıl içinde çok sayıda çalışma yapılmış olup, günümüzde faz aşamasında bulunan ve piyasaya sürülmeyi bekleyen PARP-1 inhibitörleri mevcuttur. Bu derlemede, DNA'da oluşan hasarın hangi mekanizmalarla onarıldığı, PARP enzim ailesinin genomik bütünlüğü nasıl koruduğu ve kanser tedavisinde kullanılmak üzere geliştirilmiş PARP-1 inhibitörü kimyasal bileşiklerin yapıları hakkında bilgi verilmiştir.

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“…Brexipiprazole is a successor of the top-selling generic antipsychotic agent, Aripiprazole. Targets on this scaffold, β-adrenergic receptors [2][3][4][5], muscarinic acetylcholine receptors [6][7][8], vascular endothelial growth factor receptors [9,10], poly [ADP-ribose] polymerase-1 [11][12][13][14][15], tyrosine-protein kinases [16], and serine/threonine-protein kinases [17][18][19], have been extensively studied for decades. In addition In addition, 2-quinolones are embedded as core structures in natural products [25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43].…”

Section: Introductionmentioning

confidence: 99%

Recent Advances in One-Pot Modular Synthesis of 2-Quinolones

2020

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It is known that 2-quinolones are broadly applicable chemical structures in medicinal and agrochemical research as well as various functional materials. A number of current publications about their synthesis and their applications emphasize the importance of these small molecules. The early synthetic chemistry originated from the same principle of the classical Friedländer and Knorr procedures for the preparation of quinolines. The analogous processes were developed by applying new synthetic tools such as novel catalysts, the microwave irradiation method, etc., whereas recent innovations in new bond forming reactions have allowed for novel strategies to construct the core structures of 2-quinolones beyond the bond disconnections based on two classical reactions. Over the last few decades, some reviews on structure-based, catalyst-based, and bioactivity-based studies have been released. In this focused review, we extensively surveyed recent examples of one-pot reactions, particularly in view of modular approaches. Thus, the contents are categorized as three major sections (two-, three-, and four-component reactions) according to the number of reagents that ultimately compose atoms of the core structures of 2-quinolones. The collected synthetic methods are discussed from the perspectives of strategy, efficiency, selectivity, and reaction mechanism.

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Identification of novel PARP-1 inhibitors by structure-based virtual screening

Cited by 22 publications

References 21 publications

An in silico protocol for identifying potential poly(ADP-ribose)polymerase-1 (PARP-1) inhibitors from chemical databases

An in silico protocol for identifying potential poly(ADP-ribose)polymerase-1 (PARP-1) inhibitors from chemical databases

A New Approach in Cancer Treatment: Poly(ADP-Ribose) Polymerase-1 Inhibitors

Recent Advances in One-Pot Modular Synthesis of 2-Quinolones

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