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

Abstract

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.

In Vitro Antibacterial Efficacy of Cymbopogon flexuosus Essential Oil against Aeromonas hydrophila of Fish Origin and in Silico Molecular Docking of the Essential Oil Components against DNA Gyrase‐B and Their Drug‐Likeness

“…Molecular screening of Patchouli oil ( Pogostemon cablin (Blanco) Benth.) to evaluate the antibacterial activity; [27] antimicrobial efficacy screening of few phytochemical ligands (thymol, carvacrol, and cinnamaldehyde) against Escherichia coli ; [10] antimicrobial screening of compounds isolated from Cyperus rotundus L. against Aeromonas veronii ; [11] molecular screening of essential oil components of Trachyaspermum ammi against the fungal enzyme Candidapepsin‐1; [28] screening out probable inhibitors of trehalose‐6‐phosphate phosphatases of pathogenic microbes from phytochemicals of 5 plant sources ( Aegle marmelos , Ocimum basilicum , Ribes nigrum , Carica papaya and Costus pictus ); [29] to identify some potential drug‐like molecules present in a polyherbal preparation containing Azadirachta indica , Lawsonia alba , and Shorea robusta that can inhibit important drug targets of the dermatophytes [30] were conducted applying biological experimentation and/or molecular docking methods. Molecules based on their binding energy to protein(s) and their concentrations in the extracts were attributed the respective efficacy of a plant extract.…”

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“…The aqueous extract of L. alba was analyzed using GC-MS equipment. A TR 5MS capillary standard nonpolar column with a diameter of 30 Mts, an ID of 0.25 mm, and a film thickness of 0.25 m was used in the GC-MS 7 system's experiments. The mobile phase flow rate was fixed at 1.0 mL/min.…”

“…A total of 91 compounds were seen in the chromatogram, but only 38 compounds were predominantly observed; only 09 compounds are a maximum number of hits based on the area and peak obtained in the chromatogram and may be responsible for the pharmacological actions of aqueous extract of L. alba. The molecular weight, number of heavy atoms and aromatic heavy atoms, molar refractivity, fraction CSP3, number of rotatable bonds and Topological Polar Surface Area (TPSA) 7 of the compounds obtained from GC-MS analysis of L. alba aqueous extract are listed in Table 2, where the number of atoms is within the acceptable range, molar refractivity is maintaining the range 40-130 except "Benzofuran, 2,3-dihydro-"as 35.79 and "1(3H)-Isobenzofuranone" as 35.77; the topological polar surface area of all the compounds is also less than 140 A o that indicates these compounds are lipidsoluble.…”

“…Kashif Iqbal, Javeid Iqbal, Dan Staerk, and Kenneth T. Kongstad 35 1), two new isocoumarin carbonates, inermiscarbonates A (2) and B (3) and six known compounds, 4 0 -hydroxyflavanone (4), apigenine (5), kampferol (6), luteolin (7), quercetin (8) and (-)-catechin (9) in ethyl acetate (EtOAc)soluble fractions from methanol extract.…”

Prediction Methods of Herbal Compounds in Chinese Medicinal Herbs

“…Studies have confirmed that compounds derived from Chinese herbal medicines are more active than compounds of other sources [ 9 ]. SimhadriVsdna N. et al studied Sole shine formulations for human dermatophytosis, a mixture of various plant extracts [ 10 ]. Nearly 20 compounds were analyzed by GC-MS, and two important compounds were identified by molecular docking.…”