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Electronic Supplementary Material (ESI) for New Journal of Chemistry.This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015Diverse synthesis of natural product inspired fused and spiroheterocyclic scaffolds via ring distortion and ring construction strategyChandramohan Bathula,1, § Poonam Dangi,2, § Santanu Hati,1 Rahul Agarwal,2 Parthapratim Munshi,1 Shailja Singh2 and SubhabrataSen 1, *.1Department of Chemistry, Shiv Nadar University, Post Office Shiv Nadar University, Gautam Buddha Nagar, Uttar Pradesh 201314,India2Department of Life Science, Shiv Nadar University, Post Office Shiv Nadar University, Gautam Buddha Nagar, Uttar Pradesh201314, India§Equal contributor
MCF-7 data of our compounds:In-vitro cytotoxicity assay was performed with MCF-7 cell line in 96-wells microtitre plates. 30,000 cells/100 µl were seededper well and allowed to stretch and adhere overnight at 37 C. Following day media was removed and 100 µl fresh media was added tothe grown cells. Adhered cells were then treated with scaffolds dissolved in DMSO in triplicates at a standard concentration of 50 μMfor 24 hours. We used etoposide at 50 μM as positive control in our experiments. Cytotoxic effect was assessed using ability of livecells to cleave MTT ((3-[4,5- dimethylthiazol-2-yl]-2,5-diphenyl tetrazolium bromide)) (Sigma-Aldrich, St Louis, MO, USA), intoformazan crystals. Post 24 hours of treatment 10 µl of MTT (5 mg/ml in PBS) was added to the cells and incubated for 4 hours indark at 37 C .The violet colored crystals formed were then dissolved in 100 µl DMSO solvent (Dimethyl Sulfoxide, Sigma-Aldrich, StLouis, MO, USA). The colorimetric assay was read at 570nM wavelength in spectrophotometer. Percentage inhibition was calculatedusing the following formula:% inhibition (Avg O.D control- Avg O.D treatment/ Avg O.D control)*100CompoundsReading1Reading 2Reading 096avg 0
2.0674-23.901748h screening against MCF-7 of 10 and 21controlEtoposide2110Reading 11.2910.6520.8180.764MCF7 (1st assay)MCF7 (2nd Assay)avg%avg%Reading 2 O.Dctrl-testReading 1Reading 2 O.Dctrl-testinhibitioninhibition1.312 1.301500.9520.9880.9700.591 0.62150.68 52.247406840.5160.501 0.50850.461547.577319590.789 0.80350.498 38.263542070.5150.536 0.52550.444545.824742270.751 0.75750.544 41.797925470.6020.625 0.61350.356536.75257732
COS-7 data for 10 and 21:Methodology: To evaluate cytotoxicity of the effective scaffolds on non-carcinoma cell line we performed MTT assay with COS-7cells at the same concentration used for screening i.e. 50 µM. Briefly, 30,000 cells per well were seeded in a microtitre plate andtreated with compounds for 24 hour time interval. Cytotoxicity was measured in terms of reduction of MTT to purple color formazancrystals.
Principal Component AnalysisA set of 1555 FDA-approved drugs in smiles format was download from Drug Bank [1] and 746 chembridge screen compound wereobained from the literature [2]. Also the informationn of FDA-approved drugs for breast cancer were retrieved from National CancerInstitute. Diversity of our library compounds were studied using various shape based and charge based molecular surface descriptorsi.e TAE/RECON electrostatic potential and electrostatic potential autocorrelation descriptors [2] as described in Albert Isidro-Llobeta[3]. Further Principal Component analysis is done that helps in determing the overall chemical space. Principal component analysis(PCA) is a multi-variate statistical method that reduces dimensionality of a data while retaining most variation present in the data. Thisis done by transforming the original data to a new set of uncorrelated variables known as principal components (PC). Few of theseprincipal components can be used to represent a molecule rather than by thousands of variables. PCA analysis is widely used in cheminformatics to visualize the multi-dimensional chemical space. This multi-dimensional chemical space is defined by the moleculardescriptors calculated for every molecule. PCA reduces the higher dimensional chemical space to a lower dimensional chemical spacewhich is then easy to visualize and helps in extracting various drug-likeness information from this space. All the descriptorscalculation and PCA analysis was done in Molecular Operating enviornment software.[4]References1. Wishart DS, et al. (2008) DrugBank: A knowledgebase for drugs, drug actions and drug targets. Nucleic Acids Res 36:D901–D906.2. Breneman CM, et al. (2003) New developments in PEST shape/property hybrid descriptors. J Comput Aid Mol Des 17:231–240.3. Isidro-Llobeta, et al. (2011) Diversity-oriented synthesis of macrocyclic peptidomimetics. PNAS vol. 108, no. 17, 6793- 6798.4. Molecular Operating Environment (MOE), 2013.08; Chemical Computing Group Inc., 1010 Sherbooke St. West, Suite #910,Montreal, QC, Canada, H3A 2R7, 2015.
Single crystal X-Ray data collectionSingle crystal X-ray diffraction data on compound 11 and 12 were collected at room temperature using Bruker AXS Apex IIdiffractometer systems equipped with a CCD detector. The measurement method employed in this cases was omega and phi scan.Whereas for compound 15a the data was collected at 150 K using XtaLABmini: Fixed Chi 2 circle diffractometer system equippedwith CCD detector. In this case the measurement method adopted was omega scan only. In all the three cases the X-ray source usedwas Mo Kα (λ 0.71073 A) and the crystal to detector distance was maintained at 50 mm. The crystal structures were solved by meansof direct methods and refined with full-matrix least squares on SHELXL-2014. All the hydrogen atoms were placed at calculatedpositions and refined using a riding model with appropriate HFIX commands. The structural details can be found from the depositedCIF with CCDC numbers 1014865, 1056222 and 1056225 for 11, 12 and 15a compounds, respectively.
Diverse synthesis of natural product inspired fused and spiro-heterocyclic s caff olds via ri ngdistorti and nstructio strategy Chandramohan 2,Bathula,1, § Poonam 1Dangi, § Santanu Hati, Rahul Agarwal,2 Parthapratim Munshi,1 Shailja Singh2 and Subhabrata Sen 1, *. 1 D epartm nt of Chemistr y, Shiv Nadar Universi t, Post Offic
To synthesize various types of N heterocyclic carbene ligand motifs. (ii). To synthesis (NHC) 2 PdX 2 (X halide) and (NHC) 2 Pd(OCOCF 3) 2 type complexes of these N heterocyclic carbene ligands. (iii). To carry out anticancer studies of these palladium N heterocyclic carbene complexes. (iv). To carry out DNA binding studies of these .
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Heterocyclic Aromatic Compounds 26 Heterocyclic compounds have an element other than carbon in the ring Example of aromatic heterocyclic compounds are shown below – Numbering always starts at the heteroatom Pyridine has an sp 2 hybridized nitrogen – The p orbital
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