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 …

Exploring Leishmania secretory proteins to design B and T cell multi-epitope subunit vaccine using immunoinformatics approach

N Khatoon, RK Pandey, VK Prajapati - Scientific reports, 2017 - nature.com
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 …

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 …

Virtual screening of natural products database

JA de Sousa Luis, RPC Barros… - Mini Reviews in …, 2021 - ingentaconnect.com
Constant research on natural products has generated, over time, a large number of
compounds with the potential to be evaluated in several biological tests and subsequently …

Well-dispersed platelet lysate entrapped nanoparticles incorporate with injectable PDLLA-PEG-PDLLA triblock for preferable cartilage engineering application

Q Tang, T Lim, LY Shen, G Zheng, XJ Wei, CQ Zhang… - Biomaterials, 2021 - Elsevier
Platelet lysate (PL) as a cost-effective cocktail of growth factors is an emerging ingredient in
regenerative medicine, especially in cartilage tissue engineering. However, most studies fail …

Golgi Apparatus-Targeted Photodynamic Therapy for Enhancing Tumor Immunogenicity by Eliciting NLRP3 Protein-Dependent Pyroptosis

ZC Hu, B Wang, XG Zhou, HF Liang, B Liang, HW Lu… - ACS …, 2023 - ACS Publications
Innate and adaptive immunity is important for initiating and maintaining immune function.
The nucleotide-binding oligomerization domain-like receptor family pyrin domain-containing …

In-silico anti-inflammatory potential of guaiane dimers from Xylopia vielana targeting COX-2

SS Hassan, WD Zhang, H Jin, SH Basha… - Journal of …, 2022 - Taylor & Francis
Natural products of herbal origin are prodigious to display diverse pharmacological
activities. In the present study, five guaiane-type sesquiterpene dimers, xylopidimers A− E (1 …

Designing B‐and T‐cell multi‐epitope based subunit vaccine using immunoinformatics approach to control Zika virus infection

R Kumar Pandey, R Ojha, A Mishra… - Journal of cellular …, 2018 - Wiley Online Library
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 …

Strategic development of a next-generation multi-epitope vaccine to prevent Nipah virus zoonotic infection

R Ojha, A Pareek, RK Pandey, D Prusty… - ACS …, 2019 - ACS Publications
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 …

Epigallocatechin gallate, an active green tea compound inhibits the Zika virus entry into host cells via binding the envelope protein

N Sharma, A Murali, SK Singh, R Giri - International journal of biological …, 2017 - Elsevier
Emerging infections of Zika virus (ZIKV) are associated with serious consequences like
microcephaly and Guillain-Barré syndrome. It leads to a situation of global health …