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 …
Fasciolosis in India: an overview
Fasciolosis in ruminants is a relentless constraint in the livestock industry across the world.
Immuno-prophylactic vaccines against fasciolosis may not come up in near future, rendering …
Immuno-prophylactic vaccines against fasciolosis may not come up in near future, rendering …
Development of multi-epitope driven subunit vaccine against Fasciola gigantica using immunoinformatics approach
Fascioliasis, a serious helminth disease of the livestock population, results from infection
with the parasite Fasciola. Despite the alarming increase in drug resistance, a safe and fully …
with the parasite Fasciola. Despite the alarming increase in drug resistance, a safe and fully …
Identification of lead molecules against potential drug target protein MAPK4 from L. donovani: An in-silico approach using docking, molecular dynamics and binding …
Leishmaniasis caused by obligate intracellular parasites of genus Leishmania is one of the
most neglected tropical diseases threatening 350 million people worldwide. Protein kinases …
most neglected tropical diseases threatening 350 million people worldwide. Protein kinases …
Virtual screening, pharmacokinetics, molecular dynamics and binding free energy analysis for small natural molecules against cyclin-dependent kinase 5 for …
Alzheimer's disease (AD) is a progressive neurodegenerative disorder and characterized by
brain cell death, memory loss and is the most common form of dementia. Although AD has …
brain cell death, memory loss and is the most common form of dementia. Although AD has …
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 …
Structure-based virtual screening, molecular docking, and molecular dynamics simulation of VEGF inhibitors for the clinical treatment of ovarian cancer
Vascular endothelial growth factor (VEGF) and its receptor play an important role both in
physiologic and pathologic angiogenesis, which is identified in ovarian cancer progression …
physiologic and pathologic angiogenesis, which is identified in ovarian cancer progression …
Anti-icing mechanism of an environmentally sustainable tenebrio molitor antifreeze protein modified asphalt binder via molecular dynamics simulations
S Duan, J Hu, T Ma, X Quan - Construction and Building Materials, 2022 - Elsevier
Environmentally friendly and available tenebrio molitor antifreeze protein (TmAFP) is
capable of retarding ice growth. For optimally automatic anti-icing performance in asphalt …
capable of retarding ice growth. For optimally automatic anti-icing performance in asphalt …
Structure-based virtual screening, molecular docking, molecular dynamics simulation and pharmacokinetic modelling of cyclooxygenase-2 (COX-2) inhibitor for the …
Colorectal cancer is the third most frequent cause of cancer worldwide and is more
prevalent in older individuals of all ages. The recent statistics from World Health …
prevalent in older individuals of all ages. The recent statistics from World Health …