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An enzoinformatics study targeting polo-like kinases-1 enzyme: Comparative assessment of anticancer potential of compounds isolated from leaves of Ageratum houstonianum.

ABSTRACT: Natural products from plant sources, embracing inherently ample structural diversity than synthetic ones are the major sources of anticancer agents and will constantly play as protagonists for discovering new drugs. Polo-like kinases (PLKs) play a leading role in the ordered execution of mitotic events and 4 mammalian PLK family members have been identified. PLK1 is an attractive target for anticancer drugs in mammalian cells, among the four members of PLKs. The present study expresses the molecular interaction of compounds (1,2-Benzenedicarboxylic acid bis (2 ethylhexyl) ester, squalene, 3,5-bis (1,1-dimethylethyl) phenol, Pentamethyl tetrahydro-5H-chromene, (1,4-Cyclohexylphenyl) ethanone and 6-Vinyl-7-methoxy-2,2-dimethylchromene) isolated from methanolic extract of leaves of Ageratum houstonianum with PLK1 enzyme. Docking between PLK1 and each of these compounds (separately) was performed using "Auto dock 4.2." (1,4-Cyclohexylphenyl) ethanone showed the maximum potential as a promising inhibitor of PLK1 enzyme with reference to ?G (-6.84 kcal/mol) and Ki (9.77 ?M) values. This was sequentially followed by Pentamethyl tetrahydro-5H-chromene (?G = -6.60 kcal/mol; Ki = 14.58 ?M), squalene (?G = -6.17 kcal/mol; Ki = 30.12 ?M), 6-Vinyl-7-methoxy-2,2-dimethylchromene (?G = -5.91 kcal/mol; Ki = 46.68 ?M), 3, 5-bis (1,1-dimethylethyl) phenol (?G = -5.70 kcal/mol; Ki = 66.68 ?M) and 1,2-Benzenedicarboxylic acid bis (2 ethylhexyl) ester (?G = -5.58 kcal/mol; Ki = 80.80 ?M). These results suggest that (1,4-Cyclohexylphenyl) ethanone might be a potent PLK1 inhibitor. Further, in vitro and in vivo rumination are warranted to validate the anticancer potential of (1,4-Cyclohexylphenyl) ethanone.

SUBMITTER: Rizvi SM

PROVIDER: S-EPMC4047579 | biostudies-literature | 2014 Jan

REPOSITORIES: biostudies-literature

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An enzoinformatics study targeting polo-like kinases-1 enzyme: Comparative assessment of anticancer potential of compounds isolated from leaves of Ageratum houstonianum.

Rizvi Syed Mohd Danish SM Shakil Shazi S Zeeshan Mohd M Khan Mohd Sajid MS Shaikh Sibhghatulla S Biswas Deboshree D Ahmad Adnan A Kamal Mohammad Amjad MA

Pharmacognosy magazine 20140101 Suppl 1

Natural products from plant sources, embracing inherently ample structural diversity than synthetic ones are the major sources of anticancer agents and will constantly play as protagonists for discovering new drugs. Polo-like kinases (PLKs) play a leading role in the ordered execution of mitotic events and 4 mammalian PLK family members have been identified. PLK1 is an attractive target for anticancer drugs in mammalian cells, among the four members of PLKs. The present study expresses the molec ...[more]

PMID: 24914294

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Project description:Mosquitoes are unquestionably the most medic arthropod vectors of disease. Culex pipiens, usually defined as a common house mosquito, is a well-known carrier of several virus diseases. Crude ethanol extracts of different organs of Agratum houstonianum are tested with Culex pipiens Linnaeus (Diptera: Culicidae) to determine their larvicidal, antifeedant, and repellency effects. Alongside biochemical analysis, the activity of the AChE, ATPase, CarE, and CYP-450 is detected in the total hemolymph of the C. pipiens larvae to examine the enzymatic action on the way to explain their neurotoxic effect and mode of action. Through HPLC and GC-MS analysis of the phytochemical profile of A. houstonianum aerial parts is identified. The larvicidal activity of aerial parts; flower (AF), leaf (AL), and stem (AS) of A. houstonianum extracts are evaluated against the 3rd instar larvae of C. pipiens at 24-, 48- and 72-post-treatment. A. houstonianium AF, AL, and AS extracts influenced the mortality of larvae with LC50 values 259.79, 266.85, and 306.86 ppm, respectively after 24 h of application. The potency of AF and AL extracts was 1.69- and 1.25-folds than that of AS extract, respectively. A high repellency percentage was obtained by AF extract 89.10% at a dose of 3.60 mg/cm2. A. houstonianium AF prevailed inhibition on acetylcholinesterase and decrease in carboxylesterase activity. Moreover, a significant increase in the ATPase levels and a decrease in cytochrome P-450 monooxegenase activity (- 36.60%) are detected. HPLC analysis prevailed chlorogenic and rosmarinic acid as the major phenolic acids in AL and AF, respectively. GC-MS analysis of A. houstonianum results in the identification of phytol as the major makeup. Precocene I and II were detected in AF. Linoleic, linolenic, and oleic acid were detected in comparable amounts in the studied organs. Overall, results suggest that the A. houstonianum flower extract (AF) exhibits significant repellent, antifeedant, and larvicidal activities.

Project description:Moringa oleifera, native to India, grows in tropical and subtropical regions around the world and has valuable pharmacological properties such as anti-asthmatic, anti-diabetic, anti-inflammatory, anti-infertility, anti-cancer, anti-microbial, antioxidant, and many more. The purpose of this study was to assess the free radical scavenging ability of two extracts and two pure compounds of M. oleifera Lam (hexane, ethanol, compound E3, and compound Ra) against reactive oxygen species, as well as their reducing power and antimicrobial activities. Bioautography antioxidant assay, 2,2-diphenyl-1-picrylhydrazyl (DPPH), hydrogen peroxide (H2O2) free radical scavenging, and iron (iii) (Fe3+ to Fe2+) chloride reducing power assays were used to assess the extracts' qualitative and quantitative free radical scavenging activities. Furthermore, the extract and the compounds were tested against both Gram-positive and Gram-negative bacterial strains suspended in Mueller-Hinton Broth. The extracts and pure compounds showed noteworthy antioxidant potential, with positive compound bands in the Rf range of 0.05-0.89. DPPH), H2O2, and Fe3+ to Fe2+ reduction assays revealed that ethanol extract has a high antioxidant potential, followed by compound E3, compound Ra, and finally hexane extract. Using regression analysis, the half maximal inhibitory concentration (IC50) values for test and control samples were calculated. Compound Ra and ethanol exhibited high antioxidant activity at concentrations as low as ≈0.28 mg/mL in comparison with n-hexane extract, compound E3, ascorbic acid, and butylated hydroxytoluene standards. The radical scavenging activity of almost all M. oleifera plant extracts against DPPH was observed at 0.28 mg/mL; however, the highest activity was observed at the same concentration for ascorbic acid and butylated hydroxytoluene (BHT) with a low IC50 value of 0.08 mg/mL and compound Ra and ethanol with a low IC50 of 0.4 mg/mL, respectively. The extracts and pure compounds of M. oleifera have little to no antibacterial potential. M. oleifera extracts contain antioxidant agents efficient to alleviate degenerative conditions such as cancer and cardiovascular disease but have little activity against infectious diseases.

Dataset Information

An enzoinformatics study targeting polo-like kinases-1 enzyme: Comparative assessment of anticancer potential of compounds isolated from leaves of Ageratum houstonianum.

Publications

An enzoinformatics study targeting polo-like kinases-1 enzyme: Comparative assessment of anticancer potential of compounds isolated from leaves of Ageratum houstonianum.

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