Structure-based design was utilized to optimize 6,6-diaryl substituted dihydropyrone and hydroxylactam to obtain inhibitors of lactate dehydrogenase (LDH) with low nanomolar biochemical and single-digit micromolar cellular potencies. Surprisingly the replacement of a phenyl with a pyridyl moiety in the chemical structure revealed a new binding mode for the inhibitors with subtle conformational change of the …Read More >

Syntheses of specifically functionalized molecules continue to be rate limiting steps (RLS) in drug discovery. Improvement in this RLS means investing only in reactions/synthetic sequences that are more likely to succeed. Structural diversifications, different substitution patterns or unique heterocyclic systems can often adversely impact the crucial step(s) of established synthetic sequences or development of feasible …Read More >

Magical Power of Quantum Mechanics EBook Would you like to predict organic reaction outcomes accurately? Design synthetic sequences with higher rate of success? Would you prefer to learn and rationalize organic chemistry in a data-driven manner? Quantum Mechanics (QM) and artificial intelligence tools for chemistry are evolving at a tremendously fast pace and have proven to …Read More >

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