BgDB: a comprehensive genomic resource information system of bitter gourd for accelerated breeding programme.

Bitter gourd, scientifically known as Momordica charantia L. with 2n = 22, is a widely recognized medicinal vegetable, renowned for its multifaceted health benefits, primarily acclaimed for its lipid- and glucose-lowering effects. Its growing demands as a food source and for industrial applications necessitate value addition in ongoing breeding initiatives to enhance genotypic traits in multifarious ways.

Exploring chemical space for "druglike" small molecules in the age of AI.

The announcement of 2024 Nobel Prize in Chemistry to Alphafold has reiterated the role of AI in biology and mainly in the domain of "drug discovery". Till few years ago, structure-based drug design (SBDD) has been the preferred experimental design in many academic and pharmaceutical R and D divisions for developing novel therapeutics. However, with the advent of AI, the drug design field especially has seen a paradigm shift in its R&D across platforms.

Mining of molecular insights of CYP2A6 and its variants complex with coumarin (CYP2A6*-coumarin) using molecular dynamics simulation.

CYP2A6 is a very important enzyme that plays a crucial role in nicotine compounds and is responsible for the metabolism of more than 3% drugs of total metabolized drugs by the CYP family and reported as one of very important pharmacogenes. CYP2A6 is highly polymorphic in nature and reported with more than 40 variants, most of these variants are SNPs originated and population specific. It has been well observed and reported that the presence of these population-specific non-synonymous SNPs in CYP2A6 alters the rate of drug metabolism and as a functional consequence, drugs produce an abnormal response.

Repurposing of FDA approved drugs and their validation against potential drug targets for through molecular dynamics simulation.

is a widely distributed pathogen causing infection of intestinal tract, typhoid, and paratyphoid fever. Number of drugs was developed against salmonella, but in the last few decades due to the emergence of drug resistant strains, most of these drugs became dormant. As a result Salmonellosis emerges as a trivial cause of human mortality worldwide; therefore, there is an urgent need for unexploited drug targets and drugs to treat Salmonellosis.

Virtual screening, ADMET prediction and dynamics simulation of potential compounds targeting the main protease of SARS-CoV-2.

The coronavirus disease-2019 caused by a novel SARS CoV-2 virus has emerged as a global threat. Still, no drugs are available for its treatment. The main protease is the most conserved structure responsible for the posttranslational processing of non-structural polyproteins of this virus.

PvP01-DB: computational structural and functional characterization of soluble proteome of PvP01 strain of Plasmodium vivax.

Despite Plasmodium vivax being the main offender in the majority of malarial infections, very little information is available about its adaptation and development in humans. Its capability for activating relapsing infections through its dormant liver stage and resistance to antimalarial drugs makes it as one of the major challenges in eradicating malaria. Noting the immediate necessity for the availability of a comprehensive and reliable structural and functional repository for P.