Abstract
Introduction and Aim: Phyllanthus acidus L.Skeels (Family: Phyllanthaceae) or Star Gooseberry which bears small, edible, juicy, sour, yellow berries fruit is known as a “liver tonic” in ayurvedic medicine. However, the behavior of the plant fruit or its constituents in cell apoptosis/cell survival is unknown. Hence, the purpose of thepresent study was to perform an in silico docking of selective bioactive compounds of aqueous extract of fruit of P.acidus (PAFAE) against MAPK1. Mitogen activated protein kinase is a family of serine threonine specific protein kinases- MAPK1/ERK1/2, JNK1-3, p38MAPK and ERK5.Activation ofMAPK1 promotes cell survival in certain tissues by inhibiting proapoptotic proteins and by stimulating anti apoptotic factors.
 
 Methodology: In silico docking studies was carried out using bioinformatics tools.The active compounds (Trihomovitamin D3; 2Z,6Z,8Z,12E Hexadecatetraenoic acid, Methyl prednisolone, Hydroxysalmeterol and Tridesacetoxykhivorin) ofP.acidus aqueous fruit extract were docked against MAPK1 resulting in receptor-ligand complex.
 
 Results: The binding energy is correlated with the probability of affinity and stable bound between ligand and its receptor.
 
 Conclusion: The molecular docking study of selective bioactive compounds of PAFAE with MAPK1 protein revealed that Tridesacetoxykhivorinand Methyl Prednisolone, is having good interaction in favorable pose with MAPK1 as shownfrom theireffective binding energy(-7.79kcal/mol and -7.19 kcal/mol), strong bond length and interactions with active site of MAPK1.
Highlights
The molecular docking study of selective bioactive compounds of PAFAE with MAPK1 protein revealed that Tridesacetoxykhivorin and Methyl Prednisolone, is having good interaction in favorable pose with MAPK1 as shown from their effective binding energy (-7.79kcal/mol and -7.19 kcal/mol), strong bond length and interactions with active site of MAPK1
The aim of this work was to carry out an in silico docking of selective compounds of aqueous extract of fruit of P. acidus (PAFAE) against MAPK1, a prime protein target involved in cell survival and apoptosis; so as to find the best compound/phytochemical among the selected that could target MAPK1 and will be useful for controlling oxidative stress induced cell death
The sequence of the target protein MAPK1 was retrieved from UNIPROT database and its ID is P28482
Summary
Skeels (Family: Phyllanthaceae) or Star Gooseberry which bears small, edible, juicy, sour, yellow berries fruit is known as a “liver tonic” in ayurvedic medicine. The purpose of the present study was to perform an in silico docking of selective bioactive compounds of aqueous extract of fruit of P. acidus (PAFAE) against MAPK1. Activation of MAPK1 promotes cell survival in certain tissues by inhibiting proapoptotic proteins and by stimulating anti apoptotic factors. The plant has wide range of its use from culinary to medicinal. It is used in the treatment of liver disease, bronchitis, urinary tract disease, rheumatism, constipation, diabetes, etc., [1]. The antiapoptotic activity of the plant remains unexplored as per literature, which is significant in the context of “oxidative stress induced cell death”, an implication of several chronic diseases
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