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.

No abstract

Volume 3, no. 4, 6-14, 2017, DOI: 10.29252/cmm.3.4.6. This erratum adds the primary affiliation of   Simhadri VSDNA Nagesh, a Research scholar. The affiliation line should appear as shown above.

Objective: This study was aimed to inhibit the 1, 3 β-glucan synthase with azadirachtin or with the derivatives by docking method. Methods:The homology model of the protein 1, 3 β glucan synthase was prepared with "easy modellar" using query sequence and template and it was validated with procheck of Ramachandran plot. The ligand was selected from the PubChem database, and the .sdf file was downloaded which was converted to another file format with open babel. The .pdb files of protein and ligand were uploaded for rough docking with iGEMDOCK, and finally, the accurate docking was made with autodock vina. The docked poses were visualized with PYMOL then saved. The derivatives of the ligand were generated with SWISS ADME, free online software, and selected the derivative for docking. Results:The results obtained from iGEMDOCK and Autodock Vina were tabulated. It was found out that the Azadirachtin and the derivatives are effective in binding 1, 3 β Glucan synthase and thereby inhibiting the formation and integrity of fungal cell wall. Conclusion:In this study, the secondary metabolite Azadirachtin and the derivatives are showing inhibitory action against the model protein 1, 3 β glucan synthase and it was suggested that the external application of the ligand and its derivatives can be used because of their poor oral bioavailability.

The majority of current pharmaceuticals are derived from traditional plants; one of these, Azadirachta indica, also known as neem, has a variety of therapeutic applications ranging from simple infections to cancer. All of these pharmacological effects are due to the secondary metabolites present in the various plant parts. Diverse researchers made numerous attempts to identify the active ingredients using techniques such as Gas Chromatography-Mass Spectrometry (GC-MS), High-performance liquid chromatography (HPLC), and High performance thin-layer chromatography (HPTLC), among others. The GC-MS technique is used to isolate various secondary metabolites from the leaves of an aqueous extract of A.indica. The isolated compounds were analysed for their pharmacokinetics and pharmacodynamics properties using software such as SWISSADME, OPENBABEL, Swiss target prediction, etc. The aqueous extract of A.indica yielded 13 compounds, but only 5 compounds showed the highest number of hits; those with the highest concentration were chosen to obtain the pharmacodynamic, pharmacokinetic, and toxicological profiles. All five compounds are non-toxic and can be administered orally, and molecules with specific properties are capable of modulating a variety of proteins, including some enzymes. Based on this information, we can assume that these molecules can be used as "hit" or "lead" molecules in preclinical studies.