Aim and Objective: Inspired by the impressive biological properties of pyrrolo[2,3-
d]pyrimidine units, the objective of this study was to synthesize some new derivatives of heterocyclic
compounds with different substituent’s using solvent-free microwave irradiation conditions
from readily available starting material. The synthesized compounds were screened for their in vitro
anti-microbial, anti-oxidant, anti-cancer activities and theoretical molecular docking studies.
Material and Methods: Structural elucidation of the synthesized compounds was determined on the
basis of various spectroscopic methods. Synthesized compounds have been evaluated for their in
vitro antimicrobial activity (MIC) against various microbial strains. After the primary screening,
synthesised compounds are further studied for anti-oxidant activity using DPPH assay method, anticancer
activity against MCF-7 cell line using MTT assay and molecular docking studies. Moreover,
molecular dynamics and simulation was done for best compound using GROMACS.
Results: A series of 2-chloro-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine derivatives 6(a-f), 7(a-c)
and 8(a-c) were synthesised using solvent-free microwave irradiation technique. Among all the
synthesized compounds, compounds 6e (51.35 μg/mL) and 6f (60.14 µg/mL) showed better activity
profile against MCF-7 cell line for breast cancer activity. Compounds 6f and 6d have shown potent
antibacterial activity against most of the employed strains, especially against S. pneumoniae, B.
cerus and S. aureus. Compound 7a (52.21 µg/mL) showed high potential activity for antioxidant
using DPPH assay. Molecular docking study showed good binding of these compounds to the active
site of ER- alpha with binding energy ranging from -7.12 kcal/mol to -1.21 kcal/mol. Furthermore,
molecular dynamics and simulation was conducted for best pose interacted compound 6e with active
site of protein to study its stability and behaviour in nanoscale.
Conclusion: The present research work is intended for facile and efficient green synthesis of various
biologically useful potent bio-active molecules from inexpensive and readily available starting
substrates under mild reaction condition. These classes of synthesized various heterocyclic
compounds holds a great importance to discover newer anti-microbial, anti-oxidant and anti-cancer
drugs in future prospects. Further structural modification in these structures will be of interest and
may result in compounds having a better therapeutic and biological activity. Hence, this efficient
green synthetic protocol and biological results of newly synthesized heterocyclic derivatives are
found to be interesting lead molecules for bioactivity in the near future. It could be considered for
investigation of their mode of action and for further development.