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406 results on '"Althagafi, Ismail"'

19. Design, Synthesis and Computational Insight of Isolated and Thiophene fused 2H‐Pyran‐2‐ones as PPAR‐γ Agonist.

Author

Shah, Chandan, Nemaysh, Vishal, Althagafi, Ismail, Rai, Reeta, Kumar Yadav, Dharmendra, and Pratap, Ramendra

Subjects
CHEMICAL synthesis, CORTISONE, DRUG standards, MOLECULAR dynamics, PEROXISOME proliferator-activated receptors
Abstract

Peroxisome proliferator‐activated receptor gamma (PPAR‐γ) is a well‐known member of the PPAR family and a potential target for the treatment of various disorders. Herein, we present the design and synthesis of various 6‐aryl‐4‐sec.amino‐2‐oxo‐2H‐pyran‐3‐carbonitrile derivatives and functionalized thieno[3,2‐c]pyran‐2‐ones, derived from ketene dithioacetal. Then all the synthesized compounds were docked for their activity as PPAR‐γ to predict the binding mechanism and affinities regarding rosiglitazone and muraglitazar. Our studies revealed that three compounds 10 e, 10 f, and 10 h showed significant binding affinities, with energy ranges comparable to standard drugs rosiglitazone and muraglitazar. The docking conformation studies revealed that the selected compounds nicely interact with PPAR‐γ in the ligand binding domain with positive predictive values. We also performed molecular dynamics of the most potent compounds to validate the result. Our results indicate that these novel compounds are potential PPAR‐γ ligands, offering new possibilities for therapeutic applications. This study underscores the potential of these synthesized compounds in the development of novel PPAR‐γ agonists. [ABSTRACT FROM AUTHOR]

Published
2024
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40. Structural variation in π-conjugated DNA binders through click chemistry : synthesis and interaction studies

Author

Althagafi, Ismail

Subjects
QD Chemistry
Abstract

This thesis presents the design, synthesis and physical studies of new structurally-varied cationic oligoheteroaromatic DNA binders in six chapters. Chapter 1 introduces DNA and its importance in modern science such as genetic and medicinal research. The interactions of DNA with small molecules are also discussed. A description is provided of click chemistry, a method for the synthesis and design of structurally-varied molecules, in this case designed to interact with DNA. Chapter 2 presents the synthesis of alkyne-substituted oligoheteroaromatic compounds by means of bromination, iodination, and Suzuki, Stille and Sonogashira cross-coupling reactions. These alkyne-substituted oligoheteroaromatic compounds were designed to be used as building blocks for click reactions. Chapter 3 describes the synthesis of azide-substituted oligoheteroaromatic compounds from amines by means of a safe method. The Pd-catalysed cross-coupling of azidesubstituted building blocks to form oligoheteroaromatics is also described. The azidesubstituted oligoheteroaromatic compounds were designed as building blocks complementary to the alkyne-substituted compounds described in Chapter 2. Chapter 4 presents the synthesis and characterisation of new π-conjugated molecules utilising click chemistry between alkyne- and azide-substituted compounds leading to a series of structurally-varied di- and tricationic oligoheteroaromatic putative DNA binders. Chapter 5 describes DNA-binding studies for the di- and tricationic oligoheteroaromatic compounds using a variety of biophysical techniques to quantify DNA binding and elucidate binding modes. Additionally, this chapter presents results from preliminary V exploration of the sequence selectivity of our cationic oligoheteroaromatics by comparing binding affinities and binding modes for two different sequences of DNA, viz. poly(dGdC)40 and poly(dA)80poly(dT)80. Chapter 6 presents the preliminary synthetic and DNA-binding studies of selected extended cationic oligoheteroaromatic compounds. Finally, this chapter presents the overall conclusions of the study, including selected comments and suggestions about future studies and applications.

Published
2012

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