Docking studies: In silico lipoxygenase inhibitory activity of some commercially available flavonoids

Madeswaran, Arumugam; Umamaheswari, Muthuswamy; Asokkumar, Kuppusamy; Sivashanmugam, Thirumalaisamy; Subhadradevi, Varadharajan; Jagannath, Puliyath

doi:10.3329/bjp.v6i2.9408

Cited by 33 publications

(24 citation statements)

References 12 publications

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“…Consumption of (COX1) and cyclooxygenase 2 (COX2). COX is known to catalyze the conversion of arachidonic acid to prostaglandins which play a vital role in the proliferation of cancer cells [20]. COX2 overexpress in human breast tumor cells and is positively correlated to the development of breast cancer [20].…”

Section: Introductionmentioning

confidence: 99%

Molecular Docking and ADMET Study of Emodin Derivatives as Anticancer Inhibitors of NAT2, COX2 and TOP1 Enzymes

Shadrack¹,

Ndesendo²

2017

CMB

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Over the past years natural products and/or their derivatives have continued to provide cancer chemotherapeutics. Glycosides derivatives of emodin are known to possess anticancer activities. An in silico study was carried out to evaluate emodin derivatives as inhibitors of Arylamine N-Acetyltransferase 2, Cyclooxygenase 2 and Topoisomerase 1 enzymes, predict their pharmacokinetics and explore their bonding modes. Molecular docking study suggested that D2, D5, D6 and D9 to be potent inhibitors of NAT2, while D8 was suggested to be a potent inhibitor of TOP1. Derivatives D2, D5, D6 and D9 bind to the same pocket with different binding conformation. Pharmacokinetic study suggested that selected emodin derivatives can be potential cancer chemotherapeutic agent. Physicochemical parameters such density, balaban index, surface tension, logP and molar reflectance correlated to compounds activity. These finding provides a potential strategy towards developing NAT2 and TOP1 inhibitors.

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Section: Introductionmentioning

confidence: 99%

Molecular Docking and ADMET Study of Emodin Derivatives as Anticancer Inhibitors of NAT2, COX2 and TOP1 Enzymes

Shadrack¹,

Ndesendo²

2017

CMB

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“…AutoDock Tools provide various methods to analyze the results of docking simulations such as, conformational similarity, visualizing the binding site and its energy and other parameters like intermolecular energy and inhibition constant. For each ligand, ten best poses were generated and scored using AutoDock 4.2 scoring functions (Madeswaran et al, 2012).…”

Section: Docking Methodologymentioning

confidence: 99%

“…Flavonoids and their related compounds are low molecular weight substances, which are a group of natural products which exhibits various biological and pharmacological activities like antibacterial, antiviral, anti-oxidant, anti-inflammatory, anti-allergic, hepatoprotective, antithrombotic, antiviral and antimutagenic effects and inhibition of several enzymes (Madeswaran et al, 2012;Formica and Regelson, 1995).…”

Section: Introductionmentioning

confidence: 99%

Docking studies: <i>In silico</i> phosphodiesterase inhibitory activity of commercially available flavonoids

Madeswaran

Umamaheswari

Asokkumar

et al. 2012

Bangladesh J Pharmacol

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The objective of the current study is to evaluate the phosphodiesterase inhibitory activity of flavonoids using in silico docking studies. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm principle. The results showed that all the selected flavonoids showed binding energy ranging between -7.5 to -6.6 kcal/ mol when compared with that of the standard (-4.77 kcal/mol). Inhibition constant (3.2 to 14.4 µM) and intermolecular energy (-9.3 to -8.7 kcal/mol) of the ligands also coincide with the binding energy. All the selected flavonoids contributed better phosphodiesterase inhibitory activity because of its structural parameters. Benzopyran ring in the flavonoids are majorly contributed its activity. These molecular docking analyses could lead to the further development of potent phosphodiesterase inhibitors for the treatment of inflammatory diseases.

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“…AutoDock was run several times to get various docked conformations, and used to analyze the predicted docking energy. The binding sites for these molecules were selected based on the ligand-binding pocket of the templates [42]. For each ligand, ten best poses were generated and scored using AutoDock 4.2 scoring functions [40].…”

Section: Docking Of Catalase With Salicylic Acidmentioning

confidence: 99%

A Computational Approach to Predict the Regulation of Antioxidant Enzyme, Catalase in the Plant Defence Mechanism

Jesse¹,

Riyaz²,

Rajamuthuramalingam³

et al. 2014

IJCA

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Plants defense system protects themselves from pathogens in two ways by preformed mechanisms and through infection-induced responses of the immune system. It is always apparent as a restriction of pathogen growth and spread to a little zone around the infected area. During localized cell death, the visible necrotic lesion evokes up and induces the programmed cell death (apoptosis). Systemic acquired resistance (SAR) will be helpful to the infected plants after a period of 5-7 days. Salicylic acid (SA) is a plant hormone essential for the immunity in plants. SA has been found to involve in the control of microbe/pathogenassociated molecular pattern triggered immunity, effectortriggered immunity and system acquired resistance (SAR). The binding modes and the bonding pattern between salicylic acid and the enzyme catalase is still unknown. In our study, the different binding modes of salicylic acid in different pockets were analyzed. Among the chosen pockets, the best probable binding pocket was identified computationally based on the binding energy, intra-molecular energy, internal energy and inhibition constant between two molecules.

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Docking studies: In silico lipoxygenase inhibitory activity of some commercially available flavonoids

Cited by 33 publications

References 12 publications

Molecular Docking and ADMET Study of Emodin Derivatives as Anticancer Inhibitors of NAT2, COX2 and TOP1 Enzymes

Molecular Docking and ADMET Study of Emodin Derivatives as Anticancer Inhibitors of NAT2, COX2 and TOP1 Enzymes

Docking studies: <i>In silico</i> phosphodiesterase inhibitory activity of commercially available flavonoids

A Computational Approach to Predict the Regulation of Antioxidant Enzyme, Catalase in the Plant Defence Mechanism

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