Prasad V. Bharatam
NIPER, Mohali
Prasad Bharatam is a medicinal chemist, who integrates quantum chemistry, organic synthesis for drug discovery. His group performs synthesis of compounds after carrying out homework with the help of chemical bonding, CADD and AI. He introduced the topic of Pharmacoinformatics as an integration of Chemoinformatics and Bioinformatics. His group identified a new class of compounds known as NITREONES, which carry coordination interaction between carbon and nitrogen atoms in drug molecules. This concept was proven with the help of crystal structure and electronic structure data of the compounds generated in his lab. The 3D thinking practice adopted in his lab help in exploring the drug action details. Nitreones with anti-bacterial, anti-malarial, anti-cancer, anti-diabetic and anti-leishmanial influence were obtained and many new lead molecules for drug discovery were suggested by his group. His work was recognized by AvH foundation, Royal Society of Chemistry, IBM, Ranbaxy and Johnson & Johnson.
Session 1C
Chairperson: Vijayamohanan Pillai, IISER Tirupati, Tirupati
Divalent cationic nitrogen species: Chemical bonding, synthesis and drug discovery
Classical quaternary ammonium salts $({\rm NR}^4_+)$ are charged, thermally and chemically stable compounds; widely used in phase-transfer catalysis, surfactants, ionic liquids, and antimicrobial agents. Compounds with ${\rm NR}_{₂+}$ and ${\rm NL}_2^+$ are also important. Open Chain Nitrenium ions (ONIs) generally have very short half-life and are non-isolable, except a few which are benchstable and isolated. They are implicated in DNA alkylation, electrophilic substitution, and drug metabolism (bioactivation of arylamines). Cyclic nitrenium ions (CNIs) are bench-stable and are reported to exhibit Lewis acid (LA) catalytic and photocatalytic applications. ${\rm NL}_2^+$ species are known as nitreones. They carry unique bonding nature where cationic nitrogen centre accepts electron density from electron-donating ligands and are depicted as $L\rightarrow N_+ \leftarrow L'$. These species have found major application in phase transfer catalysis and medicinally important compounds. ${\rm NR}_2^+$ species are known as nitrenium ions. We have explored a variety of nitrenium ions and nitreones in detail by synthesizing and performing quantum chemical studies to study their properties. This work led to the identification of anti-cancer and antibacterial agent discovery.