SMMDB

The human nervous system is a highly complex communication system that enables the human body to think, move and sense using the coordinated function of the central nervous system (brain and spinal cord) and peripheral nervous system. Neurons are the structural and functional units of this nervous system, and any defect in their function causes the neurological disorders that create a set of standard symptoms such as difficulties in moving, speaking, swallowing, breathing, memory, senses and sometimes it leads to death as well. Various structural or biochemical abnormalities in the brain, spinal cord or neurons are responsible for the cause of neurological disorders. The vast majority of neurological diseases are characterized by protein aggregation, inclusion body formation, defect in cellular stress management, abnormality in DNA repair mechanism, expansion of the particular set of nucleotide repeat in genes, deregulation in RNA processing and microRNA(mi-RNA) regulatory pathway, etc. For instance Amyotrophic Lateral Sclerosis (ALS) is a neuro-degenerative disease and caused by the unusual expansion of the hexanucleotide repeat (GGGGCC)n in the intron 1 of the c9orf72 gene and mutation in the the superoxide dismutase-1 protein. Huntington's disease (HD) is a neuro-degenerative disorder that is caused by abnormal expansion of (CAG) repeats in HTT gene . Fragile X syndrome is another neurological disease and caused by the expansion of the (CGG) repeat in FMR1 gene and sequestration of multiple cellular proteins on the expanded repeat RNA. While Alzheimer disease and Parkinson’s disease are mainly caused by accumulation of Amyloid Beta protein and Tau protein respectively.

Recently due to development of High Throughput Screening (HTS) techniques and advancement in the molecular techniques, the list of such small molecule that has been studied as therapeutics in neurological disorder and their molecular targets are increasing rapidly. To the best of our knowledge, currently, there is no public database available that focuses comprehensive details of such small molecule-disease relationship on a single place. Therefore it is very needful to collect the information about such small molecules on a single platform. To conclude this large set of data on a single console, we have constructed Small Molecule Modulators Database (SMMDB). SMMDB is a unique portal that provides comprehensive information about such small molecules hat has been studied/are under investigation for their therapeutic potential in a neurological disease condition.

Specifically, SMMDB contains the pharmacokinetic and pharmacodynamic properties of such small molecules like experimentally determined binding data (Kd, Ki, Tm, IC50, and EC50) of respective small molecule-target pair, their 2D and 3D structure, molecular formula, molecular mass, ALOGP, IUPAC name, canonical SMILE and SMARTS notation, formal charge, molecular solubility, molecular polar surface, dipole magnitude, average bond length, number of rotatable bonds, number of hydrogen bond donor and acceptor, number of chains, number of rings, radius of gyration, its PubChem, DrugBank and KEGG compound ID, etc. The database also includes molecular target information from UniProt, UniGene and NCBI database and pathways in which they are involved.