Interaction of vasicine with calf thymus DNA: Molecular docking, spectroscopic and differential scanning calorimetric insights

Murali, R.; Siddhardha, R.S. Sai; Dandamudi, Rajesh Babu; Sivaramakrishnan, Venketesh; Basavaraju, R.; Golakoti, Nageswara Rao

doi:10.1016/j.saa.2017.03.016

Cited by 6 publications

(2 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The results of molecular docking strongly suggested that the compound 3 effectively interacts with MMPs. In addition, we use Molecular Operating Environment (MOE) software (MOE 2016.08 software package, Chemical Computing Group ULC, Montreal, QC, Canada) to study the binding energy of MMP1-1FBL and MMP13-2YIG for compounds 1-3 by applying the AMBER10 force field [38]. The calculating results are listed at Table 1.…”

Section: Molecular Dockingmentioning

confidence: 99%

See 1 more Smart Citation

Synthesis, Molecular Docking, and In Vitro Boron Neutron Capture Therapy Assay of Carboranyl Sinomenine

et al. 2020

View full text Add to dashboard Cite

In comparison with pristine sinomenine and carborane precursors, the calculations of molecular docking with matrix metalloproteinases (MMPs) and methylcarboranyl-n-butyl sinomenine showed improved interactions. Accordingly, methylcarboranyl-n-butyl sinomenine shows a high potential in the treatment of rheumatoid arthritis (RA) in the presence of slow neutrons. The reaction of potassium salt of sinomenie, which is generated from the deprotonation of sinomenine (1) using potassium carbonate in a solvent of N,N-dimethyl formamide, with 4-methylcarboranyl-n-butyl iodide, (2) forms methylcarboranyl-n-butyl sinomenine (3) in 54.3% yield as a new product. This new compound was characterized by 1H, 13C, and 11B NMR spectroscopy, FT-IR spectroscopy, and elemental analyses to confirm its molecular composition. In addition to molecular docking interactions with MMPs, the in vitro killing effects of 3, along with its toxicity measurements, exhibited its potential to be the new drug delivery agent for boron neutron capture synovectomy (BNCS) and boron neutron capture therapy (BNCT) for the treatment of rheumatoid arthritis (RA) and cancers in the presence of slow neutrons, respectively.

show abstract

Section: Molecular Dockingmentioning

confidence: 99%

“…The proteins were downloaded from online RCSB Protein Data Bank (PDB). Energy minimization was performed using defaults parameters in MOE by applying the AMBER10 force field [38]. The conformational searching of the compounds 1-3 was conducted by the LowModeMD method.…”

Section: Molecular Docking Calculationmentioning

confidence: 99%