Development of 3D-QSAR models for 5-Lipoxygenase antagonists: chalcones

Babu, M. Arockia; Shakya, Neeraj; Prathipati, Philip; Kaskhedikar, S.G; Saxena, Anil Kumar

doi:10.1016/s0968-0896(02)00313-9

Cited by 37 publications

(8 citation statements)

References 24 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…With a goal of providing an accessible and intuitive interface, ZDOCK provide options for users to guide the scoring and the selection of output models, in addition to dynamic visualization of input structures and output docking models [ 53 ] Pharmacophore model Apex-3D http://www.biosym.com/apex-3d Activity prediction expert system with 3D-QSAR. pharmacophore identification based on logical structure analysis [ 54 ] DISCOtech http://www.tripos.com/discotech Distance comparison technique provide multi-drug group model for database search, auto recognize the priority [ 55 ] Discovery Studio http://www.accelrys.com/ Powerful pharmacophore identification and database search software [ 56 ] GASP http://www.tripos.com/gasp Based on genetic algorithm to realize flexible stacking between drug molecules [ 57 ] SEAware http://www.seachangepharma.com/store/academic/products Chemically similar drugs often bind to biologically diverse targets, making it difficult to predict what off-target effects a drug might have by protein structure or sequence alone. The similarity ensemble approach (SEA) addresses this problem using a different strategy; it groups receptors according to the chemical similarity of their ligands, and can identify unknown relationships between ligands and receptors amenable to experimental testing [ 58 ] Small molecule shape similarity CerberuS CerBeruS is a method developed for iterative screening.…”

Section: Design Of the Methodologymentioning

confidence: 99%

In silico approach in reveal traditional medicine plants pharmacological material basis

et al. 2018

Chin Med

View full text Add to dashboard Cite

In recent years, studies of traditional medicinal plants have gradually increased worldwide because the natural sources and variety of such plants allow them to complement modern pharmacological approaches. As computer technology has developed, in silico approaches such as virtual screening and network analysis have been widely utilized in efforts to elucidate the pharmacological basis of the functions of traditional medicinal plants. In the process of new drug discovery, the application of virtual screening and network pharmacology can enrich active compounds among the candidates and adequately indicate the mechanism of action of medicinal plants, reducing the cost and increasing the efficiency of the whole procedure. In this review, we first provide a detailed research routine for examining traditional medicinal plants by in silico techniques and elaborate on their theoretical principles. We also survey common databases, software programs and website tools that can be used for virtual screening and pharmacological network construction. Furthermore, we conclude with a simple example that illustrates the whole methodology, and we present perspectives on the development and application of this in silico methodology to reveal the pharmacological basis of the effects of traditional medicinal plants.

show abstract

Section: Design Of the Methodologymentioning

confidence: 99%

In silico approach in reveal traditional medicine plants pharmacological material basis

et al. 2018

Chin Med

View full text Add to dashboard Cite

show abstract

“…developed 3D-QSAR model [118] of a series 51 derivatives of chalcones reported by Sogawa et al . [119] to identify essential structural and physicochemical sites required for binding to 5-LOX.…”

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

135

View full text Add to dashboard Cite

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.

show abstract

“…The chalcones with methyl substitution on the aldehyde portions were found to have moderate 5‐LOX and soyabean lipoxygenase inhibition ,. The literature on 5‐LOX inhibition of chalcones and 3D‐QSAR studies provided the basic pharmacophoric features of chalcones which required for inhibiting the 5‐LOX …”

Section: Introductionmentioning

confidence: 99%

“…[28,29] The literature on 5-LOX inhibition of chalcones and 3D-QSAR studies provided the basic pharmacophoric features of chalcones which required for inhibiting the 5-LOX. [30] As 5-LOX has been shown to have a major role in the pathogenesis of various inflammatory disorders, inhibitors of 5-LOX have wide ranging therapeutic applications. [31] Recent studies reported that a,b-unsaturated carbonyl based synthetic compounds inhibited the secretory phospholipase A 2 , lipoxygenases, proinflammatory cytokines production, neutrophil chemotaxis, phagocytosis, and the production of reactive oxygen species (ROS).…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Characterization, Docking and Study of Inhibitory Action of Some Novel C-Alkylated Chalcones on 5-LOX Enzyme

et al. 2017

View full text Add to dashboard Cite

A series of C‐alkylated chalcones on ring ‘B’ of C6‐C3‐C6 system of the basic flavonoid skeleton were synthesized by taking different alkyl substituted aldehydes by conventional approaches. The compounds (5 a‐l) were obtained by condensing di‐O‐methylated phloroacetophenone with various alkylated (methyl, di‐methyl, ethyl and n‐propyl) substituted aromatic aldehydes (4 a‐l) and characterized by different spectroscopic methods (IR, NMR, LC–MS and elemental analysis) and further studied their inhibitory action on 5‐lipoxygenase (5‐LOX) enzyme. The compounds (E)‐3‐(4‐ethoxy‐5‐methoxy‐2‐methylphenyl)‐1‐(2‐hydroxy‐4,6‐dimethoxyphenyl) prop‐2‐en‐1‐one (5 k), (E)‐3‐(2,4‐dimethoxy‐5‐methylphenyl)‐1‐(2‐hydroxy‐4,6‐dimethoxy phenyl)prop‐2‐en‐1‐one (5 i), (E)‐3‐(4,5‐dimethoxy‐2‐methylphenyl)‐1‐(2‐hydroxy‐4,6‐dimethoxyphenyl)prop‐2‐en‐1‐one (5 j), and (E)‐1‐(2‐hydroxy‐4,6‐dimethoxyphenyl)‐3‐(2‐methoxy‐4,5‐dimethylphenyl)prop‐2‐en‐1‐one (5 l) showed a significant 5‐LOX enzyme inhibitory action with IC50 ranging between 49.1 and 52.3 μM, whereas positive control curcumin exhibited IC50 of 22 μM. The molecular docking simulation study revealed that the compounds were well accommodated in the allosteric site of the enzyme, 5‐LOX.

show abstract

Development of 3D-QSAR models for 5-Lipoxygenase antagonists: chalcones

Cited by 37 publications

References 24 publications

In silico approach in reveal traditional medicine plants pharmacological material basis

In silico approach in reveal traditional medicine plants pharmacological material basis

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

Synthesis, Characterization, Docking and Study of Inhibitory Action of Some Novel C-Alkylated Chalcones on 5-LOX Enzyme

Contact Info

Product

Resources

About