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 …
Exploring Leishmania secretory proteins to design B and T cell multi-epitope subunit vaccine using immunoinformatics approach
Visceral leishmaniasis (VL) is a fatal form of leishmaniasis which affects 70 countries,
worldwide. Increasing drug resistance, HIV co-infection, and poor health system require …
worldwide. Increasing drug resistance, HIV co-infection, and poor health system require …
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 …
Molecular docking and molecular dynamics simulation approach to screen natural compounds for inhibition of Xanthomonas oryzae pv. Oryzae by targeting peptide …
Abstract Xanthomonas oryzae pv. Oryzae (Xoo) causes bacterial leaf blight (BLB) of rice
which results in a huge loss in production. Many chemicals are used to control BLB disease …
which results in a huge loss in production. Many chemicals are used to control BLB disease …
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 …
Designing B‐and T‐cell multi‐epitope based subunit vaccine using immunoinformatics approach to control Zika virus infection
The Zika virus is a rapidly spreading Aedes mosquito‐borne sickness, which creates an
unanticipated linkage birth deformity and neurological turmoil. This study represents the use …
unanticipated linkage birth deformity and neurological turmoil. This study represents the use …
Strategic development of a next-generation multi-epitope vaccine to prevent Nipah virus zoonotic infection
Nipah virus (NiV) is an emerging zoonotic pathogen, reported for the recent severe
outbreaks of encephalitis and respiratory illness in humans and animals, respectively. Many …
outbreaks of encephalitis and respiratory illness in humans and animals, respectively. Many …
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 …
Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamics
WLM Alencar, T da Silva Arouche, AFG Neto… - Scientific Reports, 2022 - nature.com
The new coronavirus, SARS-CoV-2, caused the COVID-19 pandemic, characterized by its
high rate of contamination, propagation capacity, and lethality rate. In this work, we …
high rate of contamination, propagation capacity, and lethality rate. In this work, we …