Molecular dynamics simulation in drug discovery: opportunities and challenges
R Shukla, T Tripathi - Innovations and implementations of computer aided …, 2021 - Springer
Drug discovery is the process used to discover new candidate medications. In the past, most
drugs were discovered by identification of active-ingredients or by serendipity. Modern drug …
drugs were discovered by identification of active-ingredients or by serendipity. Modern drug …
Molecular dynamics simulation of protein and protein–ligand complexes
R Shukla, T Tripathi - Computer-aided drug design, 2020 - Springer
Biomacromolecules, including proteins and their complexes, adopt multiple conformations
that are linked to their biological functions. Though some of the structural heterogeneity can …
that are linked to their biological functions. Though some of the structural heterogeneity can …
Identification of new drug-like compounds from millets as Xanthine oxidoreductase inhibitors for treatment of Hyperuricemia: A molecular docking and simulation study
Xanthine oxidoreductase plays an important role in formation of uric acid and its regulation
during purine catabolism. Uncontrolled expression of this enzyme is responsible for …
during purine catabolism. Uncontrolled expression of this enzyme is responsible for …
Identification of novel small molecules against GSK3β for Alzheimer's disease using chemoinformatics approach
Alzheimer's disease is a rapidly increasing neurodegenerative disease. It is a multifactorial
disease and also a global threat. Several enzymes are implicated in the disease in which …
disease and also a global threat. Several enzymes are implicated in the disease in which …
Quercetin acts as a P-gp modulator via impeding signal transduction from nucleotide-binding domain to transmembrane domain
The inherent ability of the cancer cells to resist chemotherapeutic agents is a major
challenge in drug discovery. Chemotherapy is one of the most widely used treatment …
challenge in drug discovery. Chemotherapy is one of the most widely used treatment …
Structural insights into natural compounds as inhibitors of Fasciola gigantica thioredoxin glutathione reductase
Fascioliasis is caused by the helminth parasites of genus Fasciola. Thioredoxin glutathione
reductase (TGR) is an important enzyme in parasitic helminths and plays an indispensable …
reductase (TGR) is an important enzyme in parasitic helminths and plays an indispensable …
In silico identification of antidiabetic target for phytochemicals of A. marmelos and mechanistic insights by molecular dynamics simulations
The leaves and fruits of Aegle marmelos (L.) have antidiabetic activity. However, the mode of
action and molecules having antidiabetic activity are not known. Hence, we conducted …
action and molecules having antidiabetic activity are not known. Hence, we conducted …
High-throughput screening of natural compounds and inhibition of a major therapeutic target HsGSK-3β for Alzheimer's disease using computational approaches
Background Alzheimer's disease is a leading neurodegenerative disease worldwide and is
the 6th leading cause of death in the USA. AD is a very complex disease and the drugs …
the 6th leading cause of death in the USA. AD is a very complex disease and the drugs …
Scrutinizing Mycobacterium tuberculosis membrane and secretory proteins to formulate multiepitope subunit vaccine against pulmonary tuberculosis by utilizing …
Tuberculosis is a menacing disease caused eminently to the people inhabiting the tropical
and sub-tropical nations. A holistic approach is required to generate T and B memory cells to …
and sub-tropical nations. A holistic approach is required to generate T and B memory cells to …
Structural and energetic understanding of novel natural inhibitors of Mycobacterium tuberculosis malate synthase
Persistent infection by Mycobacterium tuberculosis requires the glyoxylate shunt. This is a
bypass to the tricarboxylic acid cycle in which isocitrate lyase (ICL) and malate synthase …
bypass to the tricarboxylic acid cycle in which isocitrate lyase (ICL) and malate synthase …