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The phenylketonuria (PKU) disease is an inherited disorder that increases the levels of a substance called phenylalanine in the blood and if not treated, phenylalanine can build up to harmful levels in the body. People with this disorder can't break down the amino acid phenylalanine. This phenylalanine, then builds up in the blood and brain causing intellectual disability and other serious health problems. It is rare but a serious inherited disorder. The main objective of this study is to establish a remedy for the phenylketonuria disease (novel drug leads for phenylketonuria disease’s receptors viz. ASCL1 gene (achaete-scute family bHLH transcription factor 1), GCH1 gene (GTP cyclohydrolase 1) and MAOB (Monoamine Oxidase B)) using phytocompounds from ayurvedic herbs. To achieve this objective we performed virtual screening with phytocompounds from ayurvedic herbs against the phenylketonuria disease’s receptors followed by ADME studies on the phytocompounds selected by virtual screening. Based on the analysis of the results of virtual screening and subsequent ADME studies on the phytocompounds it is seen that curcumin can be successfully considered as novel drug lead for treating phenylketonuria disease.

Neurodegeneration is an alarming problem all over the globe. The significant role of SNCA receptor has been well established in several neurodegenerative disorders including various types of progressive dementia—most commonly in Parkinson’s disorder (PD) and Lewy body dementia. Phytocompounds selected from ayurvedic medicinal plants are thoroughly screened against the SNCA receptor (in silico). The gene receptor responsible for Parkinson’s disorder (PD), SNCA, was taken for this work. Mutated mammalian SNCA implicated as one of the factors responsible for PD was taken from NCBI; templates as retrieved from BLAST were downloaded from PDB. The 3D structure of SNCA was modeled; the 3D structures of phytocompounds (unknown ligands) were taken from various online databases; phytocompounds were virtually screened against the SNCA receptor, and the best ligand was selected.

Leprosy or Hansen disease is a slowly progressive infection caused by Mycobacterium leprae , affecting the skin and peripheral nerves and resulting in disabling deformities. Studies show that M. leprae binds to nasal epithelial cells in human after binding to fibronectin, using Beta-integrins (ITGB1) as receptors. The corresponding component on M. leprae , which binds to fibronectin, Fibronectin Attachment Protein (FAP), has been identified .The 3D structure of both the human (ITGB1) and M.leprae (FAP-L) protein involved in this mechanism are modeled using homology modeling. Hemolin, an insect-immune protein belonging to the immunoglobulin superfamily is found to have an efficient defense system against bacterial infections. So this protein is selected and its 3D structure is modeled too. The active compound Anacardic acid of marine brown alga Fucus vesiculosus and the compound Polyhydroxylated fucophlorethol of Anacardium occidentale is found to have antibacterial activity. Their structure was drawn using Chemsketch, combined and converted to *.pdb. The combination is docked with Hemolin protein. This docked compound is again redocked with the human ITGB1 protein using GRAMM-X. Again, the combination (Anacardic acid and Polyhydroxylated fucophlorethol) was docked with M. leprae which proves that the combination can be effective in curing Hansen disease. Keywords - Hansen Disease, Leprosy, Beta-integrin, Bioinformatics, Mycobacterium leprae , Ayurveda, Homology modeling, Docking.

Alzheimer's disease is an incurable, degenerative, and terminal disease. It is associated with mutations in Amyloid Precursor Protein (APP), Presenilin 1 (PS1), Presenilin 2 (PS2), or Apolipoprotein E (APOE). 3D structures of these 4 proteins were generated using Homology Modeling. Active compounds of medicinal herbs- Canscora decussate , Nardostachys jatamansi and Mucuna pruriens were selected as these three herbs have properties of memory enhancement. Chemical structures of the active component of these herbs were drawn using chemsketch, combined & converted to *.pdb. The four proteins were successfully docked with Canscora decussate - Nardostachys jatamansi -Mucuna pruriens's active component combination. Keywords- Alzheimer's disease, Ayurveda, Canscora decussate , Nardostachys jatamansi, Mucuna pruriens, Drug designing

Attention-Deficit/Hyperactivity Disorder (ADHD) is one of the most common neurological disorder seen in children. The 3d structure of the receptor proteins implicated in ADHD used in this work (i.e., ADRA2A, HTR1B, NET1, TPH2, NGF and SNAP25) and modeled by homology modeling. Homology modeling generated five templates for each receptor and the best model was determined by Ramachandran Plot analysis. Again, the best model for each receptor protein are screened with phyto-compounds and best ligand for receptor are ascertained.

Background: Migraine is a chronic neurological disorder characterized by headaches along with several physiological and autonomic nervous system symptoms. Research suggests that migraine is a result of multi-gene mutation in combination with psycho-social and environmental factors. Methods: Mutated mammalian serotonin hydroxytryptamine receptor 2 (HTR2) implicated as factor causing migraine were retrieved from the National Centre for Biotechnology Information (NCBI), its 3D structure were determined by homology modelling. The 3D structures of phyto-compounds (from Ayurvedic herbs) were retrieved from various databases. The pharmacophore hypothesis was generated for the existing ligands and the phytocompounds were screened against the generated pharmocophoric hypothesis. Ligands were shortlisted based on their fitness score. The selected phytocompounds were screened against HTR2 receptor. Results: The phytocompound having the best docking score and most interactions with the receptor are validated using receptor-ligand binding assay studies with HTR2 receptor in-vitro. Conclusion: Phytocompounds selected as per receptor-ligand binding assay studies.

Harlequin ichthyosis is a severe genetic disorder that mainly affects the skin. Mutations in the ABCA12 gene cause harlequin ichthyosis. A loss of functional ABCA12 protein disrupts the normal development of the epidermis, resulting in the hard, thick scales characteristic of harlequin ichthyosis. This condition is inherited as an autosomal recessive pattern. It is found that retinoids can be used in the treatment of inflammatory skin disorders including Harlequin ichthyosis by binding to Retinoic Acid Receptors (RAR). The protein sequence of RAR was taken from NCBI database (protein id CAB60726). The 3d (∗.pdb) structure of RAR protein was generated by homology modeling. Guggul (Commiphora weghtii), Turmeric (Curcuma longa) & Sandalwood (Santakim album) are amongst the most renowned herbs in Ayurvedic herbal supplement having anti-inflammatory proterty and was widely used in ancient India to treat several disorders. Guggulsterone, β-santalol and curcumin are the active component of Guggul, sandalwood and turmeric respectively. 3d (∗.pdb) structures of Z-Guggulsterone, β-santalol & curcumin were generated. The compounds in individual were found to dock with RAR protein hence proving that that the herbs (guggul, sandalwood & turmeric) can be used in the treatment of Harlequin ichthyosis

In the present study we chose four cultures Bacillus licheniformis (MTCC 2617, MTCC 2618) and WILD A, WILD B (isolated from poultry waste soil), were screened for protease. In the production Bacillus licheniformis (MTCC 2617) and strain AR2 identified as Bacillus megaterium showed higher enzyme productivity (352U/ml and 321U/ml respectively). The enzymes were purified to its homogeneity by ammonium sulfate precipitation, dialysis and ion exchange chromatography. The characterization showed similarity in optimum pH (9) and optimum temperature (55°C). Serine protease from the different sources showed different molecular weight in SDS-PAGE. The amino acid sequences of Serine protease of Bacillus megaterium and Bacillus lichiniformis were downloaded from NCBI web server and aligned using ALIGN server's water program. It showed that there is 49% similarity between serine proteases produced from Bacillus licheniformis and Bacillus megaterium (AR2). From these data we concluded that production of serine protease can be done with Bacillus megaterium (AR2) an efficient and alternative to Bacillus licheniformis (MTCC 2617).

Hirschsprung's disease, or HD, is a disease of the large intestine. Mutations in the RET gene is one of the cause of Hirschsprung's disease, HD. Homo sapiens ret proto-oncogene AAH04257 from NCBI database was taken for this work. Homology modeling studies was done and 3D structure of RET protein was modeled. Tinospora is an Ayurvedic Herb. The structure of Tinospora was made and converted to Tinospora.pdb. The receptor RET protein and the ligand Tinospora.pdb (proposed treatment) were docked.

Ebola hemorrhagic fever (Ebola HF) is caused by inf ection with Ebola Virus. Ebola virus, a member of t he family Filoviridae , causes one of the most severe forms of viral hemo rrhagic fever. In the final stages of the disease, symptoms progress to hypotension, coagulat ion disorders, and hemorrhages, and there is promin ent involvement of the mononuclear phagocytic and retic ulo-endothelial systems. It is assumed that the fun ctions of the envelope glycoprotein are likely to play import ant roles in the pathogenicity of Ebola virus and t he interac- tions of some viral proteins with the immune system are likely to play important roles in the extraord inary pathogenicity of this virus. Ebola virus (EBOV) ent ry requires the surface glycoprotein (GP) to initia te attach- ment and then fusion occurs between viral and host membranes. All glycoprotein forms are encoded by ge ne 4 of the EBOV genome. The strain selected is VGP_EBOS U with accession number Q7T9D9 of Sudan Ebola Virus - Uganda (2000) from NCBI’S entrez database. The 3D structure of Ebola Virus Protein was generat ed using Homology Modelling. For a predicted evaluatio n Andrographolide is used (the compound needs clini cal trials to prove its efficacy in treatment). The 3D structure of Andrographolide was generated and was converted to *.pdb file which now docks with the *.pdb file o f Ebola Virus Protein.