Identification of phytoconstituents for combating Polycystic ovarian syndrome through in silico techniques

Polycystic ovarian syndrome is one of the leading causes for infertility in women. One in Five women of the population is affected by PCOS. The synthetic drugs currently used are targeted to provide an artificial support for the hormonal imbalance in the body which leads to various adverse effects. Natural herbs serve as a best remedy for many of the diseases as they cure the root cause and target the disease specifically. Selection of herbs is a crucial part in the formulation. In silico studies play an important role in analyzing the activity of the compound with the selected target. The herbs which had reported biological activity on uterus were selected and their vital chemical constituents were docked with the identified target of PDB ID 3RUK and 1E3K, respectively. The values obtained shows the potential effect of chemical constituent with the suitable target. Among the list of herbs selected, Sesamin from Sesamum indicum and lanosterol from Ficus religiosa had good binding affinity with both the selected proteins and had better drug likeliness properties. Hence, further studies on these compounds for targeting PCOS is expected to give potent activity and produce promising results.

Recombinant production and biochemical and in silico characterization of lactate dehydrogenase from Geobacillus thermodenitrificans DSM-465

Background: Lactate dehydrogenase (LDH) is an enzyme of glycolytic pathway, ubiquitously found in living organisms. Increased glycolysis and LDH activity are associated with many pathologic conditions including inflammation and cancer, thereby making the enzyme a suitable drug target. Studies on conserved structural and functional domains of LDH from various species reveal novel inhibitory molecules. Our study describes Escherichia coli production and characterization of a moderately thermostable LDH (LDH-GT) from Geobacillus thermodenitrificans DSM-465. An in silico 3D model of recombinant enzyme and molecular docking with a set of potential inhibitors are also described. Results: The recombinant enzyme was overexpressed in E. coli and purified to electrophoretic homogeneity. The molecular weight of the enzyme determined by MALDI-TOF was 34,798.96 Da. It exhibited maximum activity at 65°C and pH 7.5 with a KM value for pyruvate as 45 µM. LDH-GT and human LDH-A have only 35.6% identity in the amino acid sequence. On the contrary, comparison by in silico structural alignment reveals that LDH-GT monomer has approximately 80% identity to that of truncated LDH-A. The amino acids "GEHGD" as well as His179 and His193 in the active site are conserved. Docking studies have shown the binding free energy changes of potential inhibitors with LDH-A and LDH-GT ranging from −407.11 to −127.31 kJ mol−1 . Conclusions: By highlighting the conserved structural and functional domains of LDH from two entirely different species, this study has graded potential inhibitory molecules on the basis of their binding affinities so that they can be applied for in vivo anticancer studies

In Silico Investigation of Rv Hypothetical Proteins of Virulent Strain Mycobacterium tuberculosis H37Rv.

Tuberculosis is an universal health problem worldwide. In Iraq the problem is aggravated by drug resistance. In Silico studies usually pave the way for more investigations of the real problem .On the other hand Mycobacterium tuberculosis does not lend itself for deep wet lab studies, therefore, In Silico studies must precede many aspects of experimental work. In Silico studies were carried out using most virulent strain and a model of studies M. tuberculosis H37Rv to investigate some of the hypothetical proteins which compromised about 39% of the annotated proteins. The studied Rv hypothetical proteins were distributed among cellular compartment fractions with high existence in the cytoplasmic fraction (about 67%). Major function prediction of these proteins were found in cellular process section using different approaches of predictions .However , some of these proteins were still await to be included in the important databases such as COG and GO which concerned mainly with function annotation.