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Atom-based 2D quadratic indices in drug discovery of novel tyrosinase inhibitors: Results of in silico studies supported by experimental results
ArticleAbstract: Herein we present results of QSAR studies of tyrosinase inhibitors employing one of the atom-based TPalabras claves:Atom-based quadratic indices, Diterpenoid alkaloid, LDA-Based QSAR Model, Ligand-based virtual screening, ToMoCoMD-CARDD softwareAutores:Alvarado Y.J., Ather A., Gerardo M. Casañola-Martin, Khan M.T.H., Rotondo R., Sultankhodzhaev M.N., Torrens F., Yovani Marrero-PonceFuentes:scopusBond-based 2D Quadratic fingerprints in QSAR studies: Virtual and in vitro tyrosinase inhibitory activity elucidation
ArticleAbstract: In this report, we show the results of quantitative structure-activity relationship (QSAR) studies oPalabras claves:Bond-based quadratic indices, LDA-Based QSAR Model, lignan, ToMoCoMD-CARDD software, Tyrosinase inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Khan S., Pérez-Jiménez F., Rescigno A., Torrens F., Yovani Marrero-PonceFuentes:scopusBond-based 2D TOMOCOMD-CARDD approach for drug discovery: Aiding decision-making in 'in silico' selection of new lead tyrosinase inhibitors
ArticleAbstract: In this paper, we present a new set of bond-level TOMOCOMD-CARDD molecular descriptors (MDs), the boPalabras claves:Biosilico identification, experimental results, LDA-Based QSAR Model, Non-stochasticand stochastic bond-based bilinear indices, TetraKetones, ToMoCoMD-CARDD software, Tyrosinaseinhibitor, Virtual ScreeningAutores:Ather A., GarcíDomenech R., Gerardo M. Casañola-Martin, Khan M.T.H., Rotondo R., Sultankhodzhaev M.N., Torrens F., Yovani Marrero-PonceFuentes:scopusA rational workflow for sequential virtual screening of chemical libraries on searching for new tyrosinase inhibitors
ArticleAbstract: The tyrosinase is a bifunctional, copper-containing enzyme widely distributed in the phylogenetic trPalabras claves:Drug-likeness filtering, Molecular docking, QSAR modeling, Similarity searching, Tyrosinase inhibitor, Virtual ScreeningAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., Yovani Marrero-PonceFuentes:scopusDragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assays
ArticleAbstract: QSAR (quantitative structure-activity relationship) studies of tyrosinase inhibitors employing DragoPalabras claves:Bipiperidine series, dragon descriptor, LDA-Based QSAR Model, Tyrosinase inhibitor, Virtual ScreeningAutores:Ather A., Gerardo M. Casañola-Martin, Khan K., Khan M.T.H., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:scopusNew tyrosinase inhibitors selected by atomic linear indices-based classification models
ArticleAbstract: In the present report, the use of the atom-based linear indices for finding functions that discriminPalabras claves:Autores:Ather A., Gerardo M. Casañola-Martin, Khan M.T.H., Sultankhodzhaev M.N., Torrens F., Yovani Marrero-PonceFuentes:scopusLigand-based computer-aided discovery of tyrosinase inhibitors. applications of the TOMOCOMD-CARDD method to the elucidation of new compounds
ArticleAbstract: In this review an overview of the application of computational approaches is given. Specifically, thPalabras claves:Ligand-Based Virtual Screening (LBVS), Quantitative Structure-Activity relationship (QSAR), ToMoCoMD-CARDD, Tyrosinase inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Torrens F., Yovani Marrero-PonceFuentes:scopusTyrosinase enzyme: 1. An overview on a pharmacological target
ArticleAbstract: The tyrosinase enzyme (EC 1.14.18.1) is an oxidoreductase inside the general enzyme classification aPalabras claves:Hyperpigmentation, melanin, Molecular mechanism, Structure, TyrosinaseAutores:Abad C., Garit J., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusTyrosinase enzyme: 2. Inhibitors from natural and synthetic origins
ArticleAbstract: In this work there are tackled in a general way the tyrosinase inhibitor compounds, the limiting enzPalabras claves:drugs, Natural products, Synthetic compounds, Tyrosinase inhibitorsAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusQSAR-based CMs and TOMOCOMD-CARD approach for the discovery of new tyrosinase inhibitor chemicals
Book PartAbstract: Tyrosinase is an oxidoreductase enzyme (EC 1.14.18.1) involved in the two mainsteps of the biochemicPalabras claves:Quantitative Structure-Activity relationship (QSAR), ToMoCoMD-CARDD, Tyrosinase inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopus