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R & D          


India has endowed with rich source of medicinal plant diversity and vast traditional knowledge system related to the use of medicinal plants against almost all diseases so far reported. But the efficacies of these herbal formulations are not scientifically validated due to several reasons such as lack of efficient screening methods, high expense, slow and difficulties in executing the experimental works, lack of model organism for testing etc. In silico screening of phytomolecules coupled with in vitro and in vivo screening may be the best option to validate the drug activity of herbal medicine and that also give insights to the discovery of novel drugs.  In the light of these, Bioinformatics Centre of JNTBGRI is searching for lead molecules in plants through in silico, in vitro and in vivo methods.  Currently, the Centre has focussed on lead molecules having snake anti-venom, hepatoprotective and anti-tuberculosis activity.
Identification of lead compounds with anti-hepatitis B activity

Hepatitis B is a life-threatening infectious liver disease caused by hepatitis B virus which kills six lakhs people every year.  It is 100 times more infectious than HIV. None of the present drugs can clear the infection; they can only stop the virus replication.  Perusal of literature revealed that more than 400 plant species have been used as hepatoprotective agent in Indian systems of medicine.  The centre has already screened about 1200 chemical molecules derived from 30 such plant species and identified potential leads.  HBx protein responsible for viral replication has been used as target.  Further investigation in this line is in progress. A Ph.D. programme with KSCSTE, Government of Kerala fellowship is going on in this area of research.

Docking between Antherasesamone B from Sesamum indicum and HBx protein
Identification of lead compounds with snake anti-venom activity
It is estimated that every year globally 20000-125000 and in India ~50,000 people die due to snake envenomation.  Anti-venom immunotherapy is the only treatment against snake bites which cause serious side effects to the victims. The majority of the snake bite victims are depends on herbal medicines and the traditional healers claimed that which have fewer side effects.  Globally ~ 600 plant species and in India ~350 plant species have been used to treat snake bites. However, its efficacy is seldom investigated.  Snake venom is a complex mixture of bioactive compounds and many of them are harmless or medicinally important but a percentage of them are toxins. Generally, 20 such toxic molecules have been reported from snake venom, of these 12 of them are common in almost all poisonous snakes.  They are Phospholipase A2, L- Amino acid oxidase, Phosphodiesterase, 5’-Nucleotidase, Phosphomonoesterase, Deoxyribonuclease, Ribonuclease, Adenosine triphosphatase, Hyaluronidase, NAD-Nucleosidase, Arylamidase and Peptidase. Currently the centre is screening phytochemicals for leads having Indian cobra (Naja naja) and Russells viper (Daboia russellii) venom neutralizing activity.  About 20 plant species have been already screened for Cobra venom and three plant species have been screened for viper venom neutralizing activity.
Proximadiol isolated from Acorus calamus L. docked with Cobra venom Phospholipase A2 (PDB ID IA3D)
Molecular interaction of Firamperemophillane reported from Vitex negundo L. with the active site residues of Serine protease in Cobra venom. Hydrogen bonds are represented in green dots.
Identification of lead compounds with anti-tuberculosis activity
Tuberculosis (TB) caused by Mycobacterium tuberculosis is the second worldwide killer infectious disease.  Globally every year 1.4 million and in India nearly 30,000 people die due to TB.  The present drugs for TB was discovered nearly half century ago and now it is less effective and contributing to the growth of drug resistant TB. In the light of these, discovery of novel drug for TB attains prima face importance.  Since time immemorial several plant based remedies have been used against tuberculosis in the traditional systems of treatment especially in India and in African countries. The Bioinformatics Centre of JNTBGRI has searching for lead molecules in those plants.  The Centre has already screened hundreds of molecules derived from selected medicinal plants and identified potential lead compounds for further investigation.  The selected target molecules for screening purpose include 4’phosphopantetheinyl transferrase (PptT), which is required for the intracellular survival of Mycobacterium and RpfB protein, which helps to surpass the host body defense mechanisms. A Ph.D. programme with DST, Govt. of India INSPIRE fellowship and two M.Sc. Integrated Biotechnology research works with Kerala Agriculture University fellowships are going on in this line. 
Docking between Pantothenate kinase (PDBID: 4BFS), and Yohimbine, isolated from Alstonia scholaris.
Essential cell division protein Z FtsZ enzyme (PDB ID: 2Q1X) 19-epischolaricine, an alkaloid isolated from Alstonia scholaris.

To prepare a comprehensive information about the plants and fungal diversity of the Western Ghats the Centre has developed several databases for different categories of plants and fungi and all these databases are linked on a common web portal.  The databases developed by JNTBGRI are listed below.

Home page of the web portal
Ongoing Ph.D. programmes
Validation of the efficacy of snake anti-venom activity in selected plants
In vitro mutagenesis and somaclonal variant selection in Plectranthus vettiveroides
Bioprospecting of selected medicinal plants for viper anti-venom drug
Bioprospecting  of selected medicinal plants for anti-tuberculosis drug
Standardisation of hydroponics and essential oil production in Plectranthus vettiveroides (K.C. Jacob) N.P. Singh & B.D. Sharma
In silico and in vitro screening and identification of lead compounds against Hepatitis - B in selected plants
Ongoing projects
Development of computational tools for digitizing JNTBGRI herbarium.

Study of parasitic fungal taxa associated with plants of sacred groves in Thiruvananthapuram,  Kollam and Kottayam districts of Kerala State and organisation of a web enabled database.

Cultivation of high value ornamental plants and income generation.

In silico validation of drug activity in plants.
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