Background: Considering natural thermal stability, Geobacillus stearothermophilus amylase and Cel5E from Clostridium thermocellum are good candidates for industrial applications. To be compatible with the industrial applications, this enzyme should be stable in the high temperatures, so any improvement in their thermal stability is valuable.Objectives: Us...

p53, as a transcription factor, plays an eminent role in tumor suppression. Y220C, a substitution mutation, which cause major structural changes in the protein, is evidenced to form a new protein cavity. This cavity is reckoned to accommodate small drug candidates, which may play a key role in cancer suppression. In the present, study we have tried to determine a drug candidate based on structu...

In spite of availability of moderately protective vaccine and antibiotics, new antibacterial agents are urgently needed to decrease the global incidence of Klebsiella pneumonia infections. MurF ligase, a key enzyme, which participates in the bacterial cell wall assembly, is indispensable to existence of K. pneumonia. MurF ligase lack mammalian vis-à-vis and have high specificity, uniqueness, an...

Molecular docking has been extensively applied in virtual screening of small molecule libraries for lead identification and optimization. A necessary prerequisite for successful differentiation between active and non-active ligands is the accurate prediction of their binding affinities in the complex by use of docking scoring functions. However, many studies have shown rather poor correlations ...

Further investigations on phytochemical constituents of dichloromethane extract fromroots of Salvia lachnocalyx (S. lachnocalyx) led to the isolation and identification of eightknown diterpenoids from this plant for the first time. The chemical structures of the purifiedcompounds were elucidated using spectroscopic analyses including EI-MS, 1H and 13C NMR andby compariso...

Acquired immunodeficiency syndrome (AIDS), caused by human immunodeficiency virus (HIV), has become, because of the rapid spread of the disease, a serious global problem and cannot be treated. Recent studies indicate that VIF is a protein of HIV to prevent all of human immunity to attack HIV. Molecular compounds of traditional Chinese medicine (TCM) database filtered through molecular docking a...

Further investigations on phytochemical constituents of dichloromethane extract fromroots of Salvia lachnocalyx (S. lachnocalyx) led to the isolation and identification of eightknown diterpenoids from this plant for the first time. The chemical structures of the purifiedcompounds were elucidated using spectroscopic analyses including EI-MS, 1H and 13C NMR andby compariso...