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Parkinson’s dataset available in open source was used in this work.Inferential statistical analysis is used here to inspect each unit from this dataset and to test a hypothesis depending on the sample data. From the analysis inferences could be extracted by applying probability and make generalizations about the whole data. This method can also be used in experimental and quasi-experimental research design or in program outcome evaluation. During the analysis, the whole population of the sample data was considered while making deductions. Specifically, multivariate analysis was used which involves more than two dependent variables, this method helps in reduction and simplification of data without losing its details. Packages like ggplot2, psych, corrgram, performance analysis, ggcorrplot, ggpubr and RColorBrewer Packages were used for interpreting the data.

Background: Bacterial vaginosis (BV) is a vaginal disease commonly caused by bacteria which most commonly causes abnormal vaginal discharge during women’s reproductive-age. BV is characterized by a shift within the vaginal flora from the dominant Lactobacillus to a polymicrobial flora and is further characterized by depletion of the resident lactic-acid-producing Lactobacillus spp. BV has been associated with serious health issues, including pelvic inflammatory disease and increased susceptibility to sexually transmitted diseases (STD) but itself is not a STD. Several genes and chromosomal regions have been found to be associated with BV in various linkage analyses, case-control studies, genome-wide association studies (GWAS), and admixture mapping studies.Methods: In this work, using BV microbiome we perform metagenome analysis which enables us to understand how the microbiome responds to the host by studying the functional analysis of genes expressed. The technology is used to determine the order of nucleotides or targeted regions of DNA or RNA. Krona pie chart is used for visualization of the taxonomy. Results: HUMAnN2 tool is used to determine the pathways and their abundance file of microbiome. Further, homology modelling of the BV gene receptors, Leucine Aminopeptidase 3 (LAP3) and Peptidase D (PEPD) was done and ligands from ayurvedic medicinal herbs were established. Conclusion: The taxonomy and functional information of BV microbiome are identified.

Background: Fusobacterium, a Gram-negative bacteria, is the cause of oropharyngeal cancer, a type of head and neck cancer. The oropharyngeal cancer is cancer in the oropharynx, the middle part of throat also pharynx(hence the name of the disease). The cancer result in an incurable sore throat accompanied by a lump in the throat, mouth or neck. Further coughing up blood with white patch in the mouth with other symptoms doesn’t go ignored.Methodology: Metagenome sequence of Human Oropharynx Microbiome was taken and metagenomics performed was performed using Galaxy to understand the taxanomy and phylogenetic profile of the microbiome. Krona was used to view the taxonomy and phylogenetic profile of the microbiome. Further, gene family information of the microbiome was identified. Using this gene information, the gene receptors involved in Oropharynx disease was identified.Using homology modelling, the 3d structure of the Human Oropharynx gene receptor was modelled. Results: Virtual screening with Lipinski rule of five (ADME) studies was performed on selected phytocompounds to identify the best novel ligand for oropharyngeal cancer receptor.

Next generation sequence technique that is Chromatin immunoprecipitation (ChIP) on the ChIP–Seq of Myelofibrosis. Myelofibrosis is a type of blood cancer which is also considered as a form of chronic leukemia. It is two types primary myelofibrosis and secondary myelofibrosis its leads to complication of an autoimmune disease, additional disease features include hepatosplenomegaly, extramedullary hematopoiesis (EMH) etc. In this work, its chip-Seq is retrieved from SRA database, the PCR duplicates are removed and finally the genome enriched region is identified using the MAC2 call peak tool. This annotated peak table was used to identify the motifs present in the chip-Seq of Myelofibrosis. Peak table was annotated to identify the genes and the corresponding pathways was identified from the KEGG pathway.

West Nile fever causing microbiome is taken in this work. Culex nigripalpus mosquito is the causative factor for West Nile Virus. Using Metatranscriptomic sequencing, identified the taxa and functional profile of the microbiome is identified. Again, the receptor genes involved in West Nile fever is taken and using computer aided drug design, the novel ligands from Ayurvedic medicinal plants Ginkgo biloba, Uncaria tomentosa, Lycoris radiate and Glycyrrhiza glabra. Further, in-vitro and in-vivo studies can be done on the selected ligands to prove their efficiency as drugs for the disease

The next generation techniques has revolutionalized the biology era. In this work we are using Chromatin immunoprecipitation (ChiP) technique on the ChIP–seq of Gamma-Amino Butyric Acid (GABA). GABA is implicated in several neurological disorders like alzheimers, rett symdrome, schizophrenia, etc. In this work, we have retrieved its chip-seq from SRA database, removed the PCR duplicates and finally identified the genome enriched region using the MAC2 call peak tool. Peak table was annotated to identify the genes and the corresponding pathways was identified from the KEGG pathway. This annotated peak table was used to identify the motifs present in the chip-seq of GABA.

Tuberculosis caused by bacteria Mycobacterium tuberculosis. The bacteria usually attack the lungs, but TB bacteria can attack any part of the body such as the kidney, spine and brain. Mycobacterium tuberculosis in lungs microbiome can be studied by metamorphic mechanization specifically metatransriptomics sequencing. These sequencing allow us to investigate the DNA content, RNA content, bacterial taxa and functional pathways. Further by taking antibiotic resistant protein from bacteria, we establish that bacteriophage lysine B D29(PDB-3HC7)can lyse mycolylarabinogalactan bonds and releases free mycolic acid. It do not show action on peptidoglycan bond. Based on information a full surface docking was performed. To verify assignment, a molecular dynamics simulations was performed to assess the stability of the docked substrates. MD simulation suggested hydrolytic activity of amino acids residues on Mycobacterium tuberculosis. Docking and simulation of bacteriophage D29 lysin B gene protein 12 with multiple antibiotic resistant proteins which takes part in transcription process in bacteria. Here, mycobacteriophage D29 showed a potent inhibition on action of antibiotic resistant protein during transcription process. This action resulted by modification or deactivation of amino acid residues.

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.

Neuro-degeneration including dementia in Alzheimer ’s disease (AD) is an global alarming problem. AD accounts for 60 to 80 percent of dementia cases. AMPA (alpha-amino-3-hydroxy- 5-methyl-4-isoxazole propionic acid) receptors are the main contributors of excitatory neurotransmission, mediating the fast, rapidly desensitizing excitation of many synapses, and are involved in the early response to glutamate in the synaptic space. The gene receptor AMPA responsible for AD is taken for this work. In the present study phyto-compounds from Ayurvedic Medicinal plants like Centella asiatica, Bacopa monnieri, Convolvulus pluricaulis, Mucuna pruriens, Ocimum sanctum, Tinospora cordifolia, Curcuma longa, Nardostachys jatamansi are among others used. The active components of the plants are taken and pharmacophore screening along with docking studies are performed against AMPA receptor in silico. The docking scores are noted for further in-vitro receptor-ligand binding assay studies. The selected phytocompounds were screened against AMPA receptor. Again, ADME (drug-like properties) was determined for the shortlisted ligands. Based on virtual screening, shortlisted ligands selected were Quercetin dihydrate and Asiatic acid.

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.