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Centre for NMR & Structural Chemistry

Overview

The Centre for NMR and Structural Chemistry (CNMR&SC) was originally set up as a NMR Group in 1988 as a part of Division of Organic Chemistry-III under the leadership of Dr. A. V. Rama Rao, the then Director of the institute. In view of NMR spectroscopy being a highly interdisciplinary science with its diverse applications in all branches of chemical sciences as well as the group's independent research programs aimed at developing new NMR methodologies, the NMR group of IICT was separated from the Division of Chemical sciences-III and has been accorded an independent status in 1989 under the headship of Dr. A.C. Kunwar.

The initial activity of the group was in using NMR for detailed structural analysis of novel organic molecules and drugs and designing novel NMR methodologies. In this context, the studies on the structure of anti-HIV drugs (nucleosides and nucleotides) targeting the reverse-transcriptase were notable.

A large variety of broad-band decoupling pulse sequences were designed. Some interesting features of Zeeman NQR spectroscopy were investigated in detail. These techniques have been extensively used to investigate small molecules. Subsequently, in 1999, in support of the independent research activities of NMR group and ascertaining its role in catering the analytical services equally to all the branches of chemical sciences of IICT, Dr. K.V. Raghavan the then director of IICT, had added two NMR spectrometers (300 and 500 MHz) to the existing two (200 and 400 MHz) spectrometers and transformed the NMR group to Centre for Nuclear Magnetic Resonance (CNMR) and the same was inaugurated by Dr. P. Rama Rao on November 7, 1999. From time to time, the CNMR had not only adopted new technological advancements to cater needs of the institute but also significantly contributed to the methodological advances of this area. In recognition of the CNMRs research contributions and uninterrupted analytical service support to the internal users as well as external clients, during 2005-2010, Dr. J.S Yadav, the then director of the institute had further strengthened the CNMR by adding five more state-of-the-art NMR spectrometers (300, 600, 500, 500, and 700 MHz with Cryoprobe and solid-state NMR facilities). With these facilities in its fold, the CNMR has emerged as the largest NMR facility in CSIR as well as a major centre in the country. These facilities were inaugurated by Prof. R.A. Mashelkar (2005) and Prof.Sukdev (2011). By the end of 2010, the CNMR has become as a leading NMR laboratory with international recognition in the field of design-and development of unnatural peptides that mimic biomolecular folding, called "foldamers".

The centre has developed an extensive programme in this area and new class of foldamers were obtained in hybrid peptides. Furthermore, the CNMR had also established itself in the quantum chemical structural computations and design of molecular scaffolds, based on density function theory (DFT). To reflect the character and the nature of work going on in the CNMR, the CNMR was rechristened in 2012 as 'Centre for NMR and Structural Chemistry' (CNMR&SC). The CNMR&SC has now emerged as nerve-centre of IICT that provides NMR services seven days-a-week and 365 days-a-year, without any many major break-down for the past 15 years.

In the recent years, the CNMR&SC has made very significant and important contributions to the field of structural/analytical chemistry. For few to mention, (i) development of novel NMR methods for solving structures of complex organic molecules in solution as well as solid-state, including dynamics in ultra-thin polymer/lipid films. The group was the first to demonstrate the importance of RDC-enhanced NMR, for precise determination of secondary structures in organic solvent media. Subsequently, this versatile approach has also enabled unambiguous and simultaneous etermination of conformation/configuration inmultiple-stereocentre drug/organic molecules, with improved accuracy (ii) development of new NMR-methods that accomplished dramatic enhancement in the spectral-resolution even at low magnetic fields, thereby resulting in the simplification of complex spectra, (iii) DFT-based design and development of small biomolecular mimetics that adopt protein-like folding. These perceptive design strategies by using quantum-mechanical calculations and NMR experimental studies, have resulted in novel molecular scaffolds and provided insight into the preferential folding /unfolding mechanism of natural biomolecules, backbone regulation, including the Amyloidal type aggregation/inhibition (Alziemer type). These designs have formed basis for developing function-oriented scaffolds with drug molecules as side- chains.

Furthermore, CNMR&SC has unique expertise in the area of portable NMR of large objects (inside-out NMR) and NMR-instrumentation, that has enabled the centre to successfully apply these experimental methods to strategic on-site defense applications (DRDO project).

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