ABSTRACT
Epidermal Growth Factor Receptor (EGFR) is mostly deregulated and over expressed in ovarian cancer, which is directly linked with STAT3 activation that leads to the accumulation of anti-apoptotoc events and thus, platinum drug resistance occurs. Regarding this, increasing of platinum drug sensitivity by targeting EGFR receptor along with platinum drugs is one of the major strategies in ovarian cancer treatment. In this context, using molecular simulation studies, the present study described the structural and functional properties of silibinin as a potential inhibitor of EGFR tyrosine kinase, and also its metabolic profile had been investigated by SOM prognosis. According to the results, silibinin have shown the significant binding energy by interacting with important residues in the active site. Again, it also processed medium absorption profile with no Fe accessibility. Furthermore, the study is also useful for further clinical based studies and also for the validation of toxicological and pharmacokinetic study.
ABSTRACT
Epidermal Growth Factor Receptor (EGFR) is one of the four members of the Human Epidermal Receptor (HER) family, which is deregulated and over expressed in platinum resistant ovarian cancer. Thus, targeting EGFR receptor along with platinum drugs is one of the major strategies to increase the platinum drug sensitivity. That‟s why, in this study, we aimed to investigate the inhibitory activity and binding site analysis of indole-3-carbinol and its active metabolite 3,3'-diindolylmethane by using molecular simulation studies, also metabolic profile had been investigated by SOM prediction. The 3,3'-diindolylmethane showed significant inhibitory activity and binding energy comparing to indole-3-carbinol, also it processed lower toxicity and will undergo aromatic hydroxylation due its high intrinsic activity and Fe accessibility. Though our research study supports previous reports of EGFR inhibition, further in vivo study is necessary for validation of toxicological and pharmacokinetic study. However, the current work tries to address most of the variables in the dynamic drug design process by In silico study in order to boost the potentiality of the selected molecule to serve as good leads in terms of optimum pharmacokinetic and toxicological attributes.
ABSTRACT
Developing a new agent in the anti-inflammatory and analgesic field, plants secondary metabolites can be a good source for the Non-Steroidal Anti-inflammatory Drugs (NSAID) drug development. For this purpose we subjected the active compounds of Mimosa pudica Linn. to reveal its potentiality by molecular docking analysis to find out its potent compound against COX which was done by GOLD docking analysis. Docking studies by GOLD showed that vitexin of Mimosa pudica had the highest fitness score against the COX-1 which is 60.43 and 63.49 for COX-2 enzyme. Vitexin of Mimosa pudica detected with significant fitness score and hydrogen bonding against COX-1 and COX-2 which may be a potent analgesic compound.
ABSTRACT
Pain and inflammation are linked with a number of pathological conditions. Several studies are in progress worldwide to find natural healing agents with better safety profile. Our current study was aimed to evaluate Alangium salvifolium (family: Alangeaceae) derived analgesic compounds for therapeutic drug discovery by computational approach. Literature based studies were used to explore the compounds of A. salvifolium. Ligands were prepared by following the appropriate procedures and finally in silico molecular docking analysis performed by GOLD 4.2. After post docking analysis, salviifosides A of Alangium salvifolium was found to have interaction on COX-2 protein by obtaining highest fitness score 50.64 and molecular interaction suggests that it could be a potent anti-inflammatory compound and it may be worth for further clinical trials.