Phytochemical analysis and docking study of compounds present in a polyherbal preparation used in the treatment of dermatophytosis

Background and Purpose: Soleshine is a polyherbal preparation established in the market for the treatment of cracks and tinea pedis, which is applied externally. This preparation is composed of the extracts of indigenous plants, namely Azadirachta indica, Lawsonia alba, and Shorea robusta, mixed wit...

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Hoofdauteurs: Nagesh Simhadri (Auteur), Muthuchamy Muniappan (Auteur), Iyanar Kannan (Auteur), Subramanyam Viswanathan (Auteur)
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Gepubliceerd in: Mazandaran University of Medical Sciences, 2017-12-01T00:00:00Z.
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001 doaj_c186bfa3eaed444eb43d83c3931e6e8c
042 |a dc 
100 1 0 |a Nagesh Simhadri  |e author 
700 1 0 |a Muthuchamy Muniappan  |e author 
700 1 0 |a Iyanar Kannan  |e author 
700 1 0 |a Subramanyam Viswanathan  |e author 
245 0 0 |a Phytochemical analysis and docking study of compounds present in a polyherbal preparation used in the treatment of dermatophytosis 
260 |b Mazandaran University of Medical Sciences,   |c 2017-12-01T00:00:00Z. 
500 |a 2423-3439 
500 |a 2423-3420 
520 |a Background and Purpose: Soleshine is a polyherbal preparation established in the market for the treatment of cracks and tinea pedis, which is applied externally. This preparation is composed of the extracts of indigenous plants, namely Azadirachta indica, Lawsonia alba, and Shorea robusta, mixed with castor oil and sesame oil. In the present study, an attempt was made to identify the constituents of soleshine and identify some potential drug-like molecules that can inhibit important drug targets of the dermatophytes using molecular docking method. Materials and Methods: The active ingredients of polyherbal preparation were identified with the aid of gas chromatography-mass spectrometry (GC-MS). Two major compounds were selected based on the retention time and percentage of the area covered in the graph for docking study. The three-dimensional structures of 1,3-β-glucan synthase, chitinase, fungalysin, and lumazine synthase were derived by homology modelling using MODELLER software, version 9.0. The docking of the ligand and receptor was performed using iGEMDOCK and AutodockVina software. The physicochemical properties, lipophilicity, hydrophilicity, and drug likeness properties were obtained from the Swiss ADME online server tool. Results: The GC-MS analysis demonstrated the presence of different phytochemical compounds in the extract of polyherbal preparation. A total of 20 compounds were identified, among which 3,7-dimethyl-2,6-octadienaland 2-pentene-2-methyl were the major compounds. Regarding 3,7-dimethyl-2,6-octadienal, the covered area and height were 40.15% and 46.17%, respectively. These values were 31.90% and 23.33% for 2- pentene-2-methyl, respectively. These two major compounds had an excellent binding affinity and obeyed the rules for the drug likeness and lead likeness. Conclusion: As the findings indicated, the two major ingredients present in soleshine showed a good antifungal activity as they inhibited the enzymes responsible for the survival of fungal organism; furthermore, they were appropriate for the lead molecules. Keywords: Anti-fungal activity, Chitinase, Dermatophytes, Fungalysin, Lumazine synthase, Molecular docking, Soleshine, 1,3-β-Glucan synthase 
546 |a EN 
690 |a Anti-fungal activity 
690 |a  Chitinase 
690 |a  Dermatophytes 
690 |a  Fungalysin 
690 |a  Lumazine synthase 
690 |a  Molecular docking 
690 |a  Soleshine 
690 |a  1 
690 |a 3-β-Glucan synthase  
690 |a Internal medicine 
690 |a RC31-1245 
690 |a Biology (General) 
690 |a QH301-705.5 
655 7 |a article  |2 local 
786 0 |n Current Medical Mycology, Vol 3, Iss 4, Pp 6-14 (2017) 
787 0 |n http://cmm.mazums.ac.ir/browse.php?a_code=A-10-217-1&slc_lang=en&sid=1 
787 0 |n https://doaj.org/toc/2423-3439 
787 0 |n https://doaj.org/toc/2423-3420 
856 4 1 |u https://doaj.org/article/c186bfa3eaed444eb43d83c3931e6e8c  |z Connect to this object online.