Interaction of vasicine with calf thymus DNA: Molecular docking, spectroscopic and differential scanning calorimetric insights.
The present study brings out the interaction between vasicine, an alkaloid of Adhatoda vasica Nees with double stranded DNA [corrected]. The physico-chemical interaction between small molecules and nucleic acids is a major area of focus in screening drugs against various cancers. Molecular probing in our study using Molecular Operating Environment (MOE) has revealed interaction of vasicine with DNA double helix. Here we report the interaction of vasicine with Calf thymus DNA. We present for the first time the results obtained from UV-visible, fluorescence spectroscopic and differential scanning calorimetric techniques that suggest a moderate to strong electrostatic, hydrophobic and van der Waals interactions mediating the DNA binding properties of vasicine, leading to disruption of DNA secondary structure.
Department of Biosciences, Sri Sathya Sai Institute of Higher Learning, Prasanthi Nilayam, Andhra Pradesh 515134, India; Division of Research and Development, Lovely Professional University, Jalandhar-Delhi G.T. Road, NH-1, Phagwara, Punjab 144411, India. Electronic address: saimurali.19816@lpu.co.in.
Sai Murali
SM
R S
Material Science & Technology, Innovation Centre, Tata Chemicals Limited, Pune, Maharashtra, India; Department of Chemistry, Sri Sathya Sai Institute of Higher Learning, Prasanthi Nilayam, Andhra Pradesh 515134, India. Electronic address: ssiddhardha@tatachemicals.com.
Sai Siddhardha
SS
R S
Department of Chemistry, Sri Sathya Sai Institute of Higher Learning, Prasanthi Nilayam, Andhra Pradesh 515134, India. Electronic address: drajeshbabu@sssihl.edu.in.
Rajesh Babu
RB
D
Department of Biosciences, Sri Sathya Sai Institute of Higher Learning, Prasanthi Nilayam, Andhra Pradesh 515134, India. Electronic address: svenketesh@sssihl.edu.in.
Venketesh
V
S
Department of Biosciences, Sri Sathya Sai Institute of Higher Learning, Prasanthi Nilayam, Andhra Pradesh 515134, India. Electronic address: rbasavaraju@sssihl.edu.in.
Basavaraju
B
R
Department of Chemistry, Sri Sathya Sai Institute of Higher Learning, Prasanthi Nilayam, Andhra Pradesh 515134, India. Electronic address: gnageswararao@sssihl.edu.in.
Nageswara Rao
NR
G
D000470:Alkaloids / Q000737:chemistry* / Q000378:metabolism*; D000818:Animals; D002152:Calorimetry, Differential Scanning; D002417:Cattle; D004247:DNA / Q000737:chemistry* / Q000378:metabolism*; D062105:Molecular Docking Simulation; D011799:Quinazolines / Q000737:chemistry* / Q000378:metabolism*; D013053:Spectrophotometry
D000470:Alkaloids; D011799:Quinazolines; C019592:vasicine; D004247:DNA; C427203:calf thymus DNA
Calorimetry; DNA binders; DNA interactors; Molecular docking; Spectroscopy; Vasicine