Dragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assays

Casañola-Martín, Gerardo M.; Marrero-Ponce, Yovani; Khan, Mahmud Tareq Hassan; Ather, Arjumand; Khan, Khalid Mohammed; Torrens, Francisco; Rotondo, Richard

doi:10.1016/j.ejmech.2007.01.026

Cited by 54 publications

(27 citation statements)

References 48 publications

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“…The statistical parameters of the above equation were also shown including Wilk's statistic (k), Fischer ratio (F), and significance level (p-level). 17 In the training series, we used 404 enzymatic proteins and the model classified correctly 292 of 404 with a 70.53% level of accuracy, 210 of 275 in the validation series with a 76.36% level of accuracy, 502 of 689 in a training þ validation series with a 72.86% level of accuracy, and 251 of 344.5, in average the level of accuracy was 72.86%. The respective classification matrices and some important statistics are depicted in Table 1.…”

Section: Resultsmentioning

confidence: 99%

Computational chemistry study of 3D‐structure‐function relationships for enzymes based on Markov models for protein electrostatic, HINT, and van der Waals potentials

et al. 2008

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In a significant work, Dobson and Doig (J Mol Biol 2003, 330, 771) illustrated protein prediction as enzymatic or not from spatial structure without resorting to alignments. They used 52 protein features and a nonlinear support vector machine model to classify more than 1000 proteins collected from the PDB with a 77% overall accuracy. The most useful features were: the secondary-structure content, the amino acid frequencies, the number of disulphide bonds, and the largest cleft size. Working on the same dataset used by D&D, in this article we reported a good and simple model, based on the Markov chain models (MCM), to classify protein 3D structures as enzymatic or not, taking into consideration the spatial structure without resorting to alignments. Here we define, for the first time, a general MCM to calculate the electrostatic potential, molecular vibrations, van der Waals (vdw) interactions, and hydrophobic interactions (HINT) and use them in comparative studies of potential fields and/or protein function prediction. The dataset is composed of 1371 proteins divided into 689 enzymes and 682 nonenzymes, all proteins were collected from the PDB. The best model we found was a linear model carried out with the linear discriminant analysis; it was able to classify 74.18% of the proteins using only two electrostatic potentials. In the work described here, we define 3D-HINT potentials (mu(k)) and use them for the first time to derive a classifier for protein enzymes. We analyzed ROC curves, domain of applicability, parametric assumptions, desirability maps, and also tested other nonlinear artificial neural network models which did not improve the linear model. In closing, this MCM allows a fast calculation and comparison of different potentials deriving into accurate protein 3D structure-function relationships, notably simpler than the previous.

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Section: Resultsmentioning

confidence: 99%

Computational chemistry study of 3D‐structure‐function relationships for enzymes based on Markov models for protein electrostatic, HINT, and van der Waals potentials

et al. 2008

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“…Melanin pigments are also found in many disease states. In the human brain, tyrosinase plays an important role in neuromelanin formation, which could be central to dopamine neurotoxicity as well as contribute to the neurodegeneration associated with Parkinson's disease 19 . Tyrosinase also plays an important role in the developmental and defensive functions of insects, which involve melanogenesis, wound healing, parasite encapsulation, and sclerotization 5 .…”

Section: Discussionmentioning

confidence: 99%

Inhibitory effects of hinokitiol on tyrosinase activity and melanin biosynthesis and its antimicrobial activities

Zhu

Qiu

Zhou

et al. 2010

Journal of Enzyme Inhibition and Medicinal Chemistry

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“…3 In the literature reviewed no information was found from previous studies about the antityrosinase activity of the Piper species included in this study, so it is necessary further studies to give clear evidence of its lightening or whitening power and clinical efficacy, as well as chemical and toxicological studies of the plants that inhibited more than 50% for use in human benefit. 2 With these findings evidence is presented about the potential of the genus Piper for use as potent skin whitening agents.…”

Section: Jacquemontianum (863%)mentioning

confidence: 99%

“…Tyrosinase inhibitors have been used in cosmetic products that promote skin lightening, 4 but most of them do not meet all the requirements of clinical efficacy, and adverse effects are observed. 2 Consequently, alternative agents are substances derived from plants that have been proven safe and effective supplement for the treatment of certain disorders in humans. 23 This study demonstrated that some species of Piper, have tyrosinase inhibitory activity.…”

Section: Jacquemontianum (863%)mentioning

confidence: 99%

“…1 This mixed function could be critical for dopamine neurotoxicity and can contribute to the neurodegeneration associated with Parkinson's disease. 2 Tyrosinase is a key enzyme in melanin biosynthesis in plants and animals. Tyrosinase inhibitors may be clinically useful for the treatment of certain dermatological conditions associated with hyperpigmentation high melanin production; they also find applications in cosmetics for depigmentation after burns.…”

Section: Introductionmentioning

confidence: 99%

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Piper genus: source of natural products with anti-tyrosinase activity favored in phytocosmetics

Almeda¹,

Astorga²,

Orellana³

et al. 2015

Intl J Phyto Natu Ingrd

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Dragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assays

Cited by 54 publications

References 48 publications

Computational chemistry study of 3D‐structure‐function relationships for enzymes based on Markov models for protein electrostatic, HINT, and van der Waals potentials

Computational chemistry study of 3D‐structure‐function relationships for enzymes based on Markov models for protein electrostatic, HINT, and van der Waals potentials

Inhibitory effects of hinokitiol on tyrosinase activity and melanin biosynthesis and its antimicrobial activities

Piper genus: source of natural products with anti-tyrosinase activity favored in phytocosmetics

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