Green Synthesis, Experimental and Theoretical Studies
to Discover Novel Binders of Exosomal Tetraspanin CD81 Protein
Posted on 2020-07-16 - 21:19
A new
class of benzothiazole-appended quinoline derivatives (6–8) was synthesized via one-pot TPGS
micellar-mediated acid-catalyzed nucleophilic addition, followed by
aerobic oxidative cyclization of 3-formylquinoline-2-one (2), 3-formylquinoline-2-thione (3), and 2-azidoquinoline-3-carbaldehyde
(4) individually with 2-amino thiophenol (5). The structures of the prepared compounds were confirmed using
suitable spectroscopic methods complemented with single-crystal X-ray
diffraction analysis. Time-dependent density functional theory-based
optimization of molecular structures, bond lengths, bond angles, HOMO–LUMO
energy gaps, and molecular electrostatic potential maps was theoretically
computed at the B3LYP/6-311++g(d) level. The molecular docking studies
recommended that 6–8 bound to the
active site cavity of CD81 effectively with the binding energies of
−6.9, −6.3, and −6.5 kcal mol–1, respectively. Further, MD simulation studies of compound 6 suggested that the binding resulted in the stabilization
of the CD81 molecule. Thus, all theoretical predictions associated
with the experimental verifications motivated to discover novel approaches
for cancer therapy.
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Anand, Krishnan; Khan, Faez I.; Singh, Thishana; Elumalai, Palani; Balakumar, Chandrasekaran; Premnath, Dhanaraj; et al. (2020). Green Synthesis, Experimental and Theoretical Studies
to Discover Novel Binders of Exosomal Tetraspanin CD81 Protein. ACS Publications. Collection. https://doi.org/10.1021/acsomega.0c01166
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AUTHORS (9)
KA
Krishnan Anand
FK
Faez I. Khan
TS
Thishana Singh
PE
Palani Elumalai
CB
Chandrasekaran Balakumar
DP
Dhanaraj Premnath
DL
Dakun Lai
AC
Anil A. Chuturgoon
MS
Muthupandian Saravanan
KEYWORDS
benzothiazole-appended quinoline de...novel approachesoxidative cyclizationCD 81CD 81 moleculecompound 6one-pot TPGS micellar-mediated acid...Discover Novel Binders3- formylquinoline -2-onedocking studiesTheoretical Studiesbond lengthsTime-dependent densityHOMOGreen SynthesisExosomal Tetraspanin CD 81 Protein2- azidoquinoline -3-carbaldehydespectroscopic methodsbond anglessite cavitytheory-based optimizationB 3LYP levelsingle-crystal X-ray diffraction an...binding energiesMD simulation studiescancer therapy