QSAR and Docking Studies on Propenone Derivatives as Dual COX and 5- LOX Inhibitors

Sivakumar, Ponnurengam Malliappan; Babu, Sethu Kailasam Geetha; Sharma, Vaibhav; Doble, Mukesh

doi:10.2174/157017808785982194

Cited by 2 publications

(1 citation statement)

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“…From their studies, they demonstrated that the physicochemical properties Hy (hydrophilic factor) and Mor17v (3D molecular representation of structure based on electron diffraction code) are important for more dual COX-2/5-LOX inhibitory activity. Further Mukesh Doble and his group developed QSAR model of seventeen propenone derivatives [ 117 ], which were reported to be COX-2/5-LOX dual inhibitors [ 98 ]. A training set of 13 compounds was used in their study.…”

Section: Application Of Lbdd In 5-lox Inhibitor Developmentmentioning

confidence: 99%

Structure and Ligand Based Drug Design Strategies in the Development of Novel 5- LOX Inhibitors

Aparoy¹,

Reddy²,

Reddanna

2012

CMC

142

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Lipoxygenases (LOXs) are non-heme iron containing dioxygenases involved in the oxygenation of polyunsaturated fatty acids (PUFAs) such as arachidonic acid (AA). Depending on the position of insertion of oxygen, LOXs are classified into 5-, 8-, 9-, 12- and 15-LOX. Among these, 5-LOX is the most predominant isoform associated with the formation of 5-hydroperoxyeicosatetraenoic acid (5-HpETE), the precursor of non-peptido (LTB4) and peptido (LTC4, LTD4, and LTE4) leukotrienes. LTs are involved in inflammatory and allergic diseases like asthma, ulcerative colitis, rhinitis and also in cancer. Consequently 5-LOX has become target for the development of therapeutic molecules for treatment of various inflammatory disorders. Zileuton is one such inhibitor of 5-LOX approved for the treatment of asthma.In the recent times, computer aided drug design (CADD) strategies have been applied successfully in drug development processes. A comprehensive review on structure based drug design strategies in the development of novel 5-LOX inhibitors is presented in this article. Since the crystal structure of 5-LOX has been recently solved, efforts to develop 5-LOX inhibitors have mostly relied on ligand based rational approaches. The present review provides a comprehensive survey on these strategies in the development of 5-LOX inhibitors.

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Section: Application Of Lbdd In 5-lox Inhibitor Developmentmentioning

confidence: 99%