title: Synthesis and biological activity of new resveratrol derivative and molecular docking: dynamics studies on NFkB.
abstract: Resveratrol (RVS) is a naturally occurring antioxidant, able to display an array of biological activities. In the present investigation, a new derivative of RVS, RVS(a), was synthesized, and its biological activity was determined on U937 cells. It was observed that RVS(a) showed pronounced activity on U937 cells than RVS. RVS(a) is able to induce apoptosis in tumor cell lines through subsequent DNA fragmentation. From the EMSA results, it was evident that RVS(a) was able to suppress the activity of NFkB by interfering its DNA binding ability. Furthermore, the molecular interaction analysis (docking and dynamics) stated that RVS(a) has strong association with the IkB-alpha site of NFkB compared with RVS; this binding nature of RVS(a) might be prevent the NFkB binding ability with DNA. The present findings represent the potential activity of propynyl RVS on U937 cells and signifying it as a one of putative chemotherapeutic drugs against cancer.
authors.affiliation: Dept. of Biochemistry, DBT-Bioinformatics Infrastructure Facility, Sri Krishnadevaraya University, Anantapur, 515003, A.P., India.
authors.forename: Babajan
authors.initials: B
authors.lastname: Banaganapalli
authors.forename: Chaitanya
authors.initials: C
authors.lastname: Mulakayala
authors.forename: Gowsia
authors.initials: G
authors.lastname: D
authors.forename: Naveen
authors.initials: N
authors.lastname: Mulakayala
authors.forename: Madhusudana
authors.initials: M
authors.lastname: Pulaganti
authors.forename: Noor Ahmad
authors.initials: NA
authors.lastname: Shaik
authors.forename: Anuradha
authors.initials: A
authors.lastname: Cm
authors.forename: Raja Mohan
authors.initials: RM
authors.lastname: Rao
authors.forename: Jumana Yousuf
authors.initials: JY
authors.lastname: Al-Aama
authors.forename: Suresh Kumar
authors.initials: SK
authors.lastname: Chitta
mesh_terms: D045744:Cell Line, Tumor; D002470:Cell Survival / Q000187:drug effects; D060326:Chemistry Techniques, Synthetic; D053938:DNA Fragmentation / Q000187:drug effects; D006801:Humans; D062105:Molecular Docking Simulation; D016328:NF-kappa B / Q000737:chemistry / Q000378:metabolism*; D011487:Protein Conformation; D055550:Protein Stability; D000077185:Resveratrol; D013267:Stilbenes / Q000138:chemical synthesis / Q000378:metabolism* / Q000493:pharmacokinetics / Q000494:pharmacology*
chemical_list: D016328:NF-kappa B; D013267:Stilbenes; D000077185:Resveratrol