Gopalakrishnan Bulusu

TL;DR: The results of 15-nsec-long explicit-solvent molecular dynamics simulations of the add A-riboswitch crystal structure are reported, revealing the interaction network responsible for, and conformational changes associated with, the communication between the binding pocket and the expression platform.

TL;DR: De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence

TL;DR: The authors' analysis indicates the possibility of nonadditive effects of point mutations on the conformational stability of LTMs, and suggests the LTMs having marginally higher thermostabilities than WT show greater probabilities of accessing non-native conformations, which have reduced possibilities of reverting to their respective native states under refolding conditions.

TL;DR: New styryl sulfone compounds have been synthesized and evaluated for their anti-proliferative activity and one compound has shown 51% tumor growth inhibition in mice implanted with HT-29 human carcinoma at 400 mg kg(-1) orally.

TL;DR: In this article, the potential of deep learning and molecular modeling approaches was leveraged to develop a drug design pipeline, which can be useful for cases where there is limited or no availability of target-specific ligand datasets.