ABSTRACT-P53 is a tumor suppressor gene with a well established role in causation of different human cancers. The p53-MDM2 interactions have become the cornerstone of intensive cancer based research due to their effective anti-cancer properties. These potential compounds are found in many traditional natural plant products. In the present context, there is a tremendous level of enthusiasm to evaluate the pharmacological potential of various natural plants used in traditional systems of medicine. The experimental efforts to carry out such biological screening of plants are still considerably high, and therefore, computer-aided drug design approaches have become attractive alternatives. Virtual screening has established itself as a dynamic and cost-effective technology to isolate compounds with pharmacological potential. The main aim of the present study is to identify a novel or similar or better drug like compound in comparison with that of the FDA approved drug Nutlin (potent MDM2-p53 inhibitor) from the Hamelia patens plant, through the Structure Based Virtual Screening, Docking and Molecular Dynamic Simulation studies, for future anti-cancer therapy for future implications as a therapeutic model.

Aswagandhadi lehyam, is one of the most popular formulations prescribed as Rasayana (tonic) in the traditional medical system of India, Ayurveda.  As like other lehyam  formulations,  Aswagandhadi  lehyam  prepared  as per the avaleha Kalpana in ayurveda. The formulation received its name from its major ingredient, Ashwagandha (Withania somnifera). Even though the Aswagandhadi lehyam used generally as rasayana, its major ingredient Ashwagandha has various medical benefits. Ashwagandha  is  compared  well  with  Eleutherococcus  senticosus  (Siberian  Ginseng)  and  Panax  Ginseng  (Chinese  /  Korean Ginseng) in its adaptogenic  properties,  and hence it is popularly known as Indian  Ginseng. Since it is used as majorly as rasayana,  in  addition  to its  pharmacological  studies  and chemical  standardisation  its  nutritional  profiling  also  needs  to be studied. In the present study the nutritional profiling of the Aswagandhadi lehyam is studied, which will provide a better idea regarding  the nutritional  values while consumed generally  for increasing physical strength, endurance,  stamina, vitality and vigor. It is also important to have an understanding regarding the heavy metal contamination of the formulation. Heavy metal analysis  of  the  formulation  is  done  in  Inductively  coupled  plasma  mass  spectrometry  (ICP-MS).  The  aswagandhadi  lehyam prepared as per avaleha kalpana and Sahasrayogam, is regarded as the industrial working standard, and is considered for the study.. The organoleptic analysis reported - as smooth, dark brown sweet product, pleasant aroma and creamy texture. Nutritional profiling results evidenced the health benefits of the formulation including ~389 kCal of energy value, 2.1% fibre content etc. Heavy metal contamination study done with ICPMS reported the presence of trace elements like Mercury (Hg), Arsenic (As), Lead (Pb), and Cadmium (Cd) in a range of 0.02-0.39 ppm.

Withania somnifera is an annual evergreen shrub from the Solanaceae family, commonly known as Indian ginseng or Ashwagandha. The plant is mainly found in Asia and Africa regions. In the traditional Indian medicinal system ayurveda, Withania somnifera is used as a rejuvenator and sold in many countries as a dietary supplement. Withanolides are the major phytochemical constituent group found in the Withania somnifera, among which withaferin A and withanone, are considered to be major withanolides, which believed to be involved in majority of biological activity of Withania somnifera. Various studies including both in vitro and in vivo have reported regarding the anticancer potential of Withania somnifera. Along with the anticancer activity of W.somnifera, the anticancer efficacy of one of its major ingredients Withaferin A is also studied previously. This study aimed to analyse the anticancer potential of another major Withanolide present in W. Somnifera, Withanone. The study used Molecular Docking method to find the molecular binding affinity of Withanone towards various cancer proteins. The four major cancer proteins were B-cell lymphoma- extra large (Bcl-xL), Cellular FLICE (c-FLIP), Glutathione Reductase (GR) and Glutathione S- Transferases (GST). The protein structure obtained from the protein data bank and the structure of the molecule obtained from pubchem were modified and prepared for Docking studies with the help of MGL Tools. The protein ligand interaction study was conducted using the software, Autodock vina. The already known anticancer standard, 5-FluoroUracil is used as standard for comparison. Output obtained from the study is visualised using molecular visualiser tool, Pymol. Like the Withaferin A, Withanone also exhibited promising anticancer activity while studied using molecular docking methods.