Molecular Modeling and Network Based Approach in Explaining the Medicinal Properties of Nyctanthes arbortristis, Lippia nodiflora for Rheumatoid Arthritis

Obtaining biologically active molecules which are having enhanced activity and reduced toxicity are the premier lead in the medicinal chemistry. Researchers are focusing on medicinal plants to obtain different combination of biological molecules for different diseases from so many years. Inflammatory diseases have become an important challenge for the medical world. There are number of synthetic drugs being used as standard treatment for different inflammatory diseases but they all are found to have different side effects. It has been reported that many medicinal plants like Nyctanthes arbortristis, Lippia nodiflora, Aloe barbadensis Clerodendrum indicum, Actaea racemosa etc. have shown effective results against auto-inflammatory diseases. Auto-inflammatory diseases such as Rheumatoid Arthritis (RA) which is a disorders resulting from the immune system attacking body's own tissues leading in increased inflammation. According to recently published articles, herbal plants like Nyctanthes arbortristis, Lippia nodiflora, showed anti-inflammatory and anti-rheumatoid properties. Present work focuses on molecular modeling approach for the identification of biologically active molecules obtained from Nyctanthes arbortristis, Lippia nodiflora. Potential targets like Signal Transducers and Activators of Transcription (STAT1) and Tissue Inhibitor of Metalloproteinase (TIMP2) were obtained by network biology approaches which were used for the docking analysis. Components like 19 and 18 of plant Lippia nodiflora, 6 and 7 of Nyctanthes arbortristis showed lowest glide energy ranging from −8 to −11 KJ/Mol on docking with TIMP2 and −5 to −9 KJ/Mol with STAT1 respectively. These components were also under the ADME toxicity level. This approach gave an insight to develop these biologically active molecules in lab with their synergetic effect for further animal model studies.