Homology modeling in drug discovery: Overview, current applications, and future perspectives

MT Muhammed, E Aki‐Yalcin - Chemical biology & drug design, 2019 - Wiley Online Library
Homology modeling is one of the computational structure prediction methods that are used
to determine protein 3D structure from its amino acid sequence. It is considered to be the …

Application of molecular simulation methods in food science: status and prospects

Y Yu, S Xu, R He, G Liang - Journal of Agricultural and Food …, 2023 - ACS Publications
Molecular simulation methods, such as molecular docking, molecular dynamic (MD)
simulation, and quantum chemical (QC) calculation, have become popular as …

Self-tunable engineered yeast probiotics for the treatment of inflammatory bowel disease

BM Scott, C Gutierrez-Vazquez, LM Sanmarco… - Nature medicine, 2021 - nature.com
Inflammatory bowel disease (IBD) is a complex chronic inflammatory disorder of the
gastrointestinal tract. Extracellular adenosine triphosphate (eATP) produced by the …

[HTML][HTML] Role of changes in SARS-CoV-2 spike protein in the interaction with the human ACE2 receptor: An in silico analysis

JT Ortega, ML Serrano, FH Pujol, HR Rangel - EXCLI journal, 2020 - ncbi.nlm.nih.gov
Many human viral diseases are a consequence of a zoonotic event. Some of the diseases
caused by these zoonotic events have affected millions of people around the world, some of …

Development of epitope‐based peptide vaccine against novel coronavirus 2019 (SARS‐COV‐2): Immunoinformatics approach

M Bhattacharya, AR Sharma, P Patra… - Journal of medical …, 2020 - Wiley Online Library
Recently, a novel coronavirus (SARS‐COV‐2) emerged which is responsible for the recent
outbreak in Wuhan, China. Genetically, it is closely related to SARS‐CoV and MERS‐CoV …

Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes

AD Elmezayen, A Al-Obaidi, AT Şahin… - Journal of Biomolecular …, 2021 - Taylor & Francis
Abstract In December 2019, COVID-19 epidemic was described in Wuhan, China, and the
infection has spread widely affecting hundreds of thousands. Herein, an effort was made to …

[HTML][HTML] A candidate multi-epitope vaccine against SARS-CoV-2

T Kar, U Narsaria, S Basak, D Deb, F Castiglione… - Scientific reports, 2020 - nature.com
In the past two decades, 7 coronaviruses have infected the human population, with two
major outbreaks caused by SARS-CoV and MERS-CoV in the year 2002 and 2012 …

Reverse vaccinology approach to design a novel multi-epitope vaccine candidate against COVID-19: an in silico study

M Enayatkhani, M Hasaniazad, S Faezi… - Journal of …, 2021 - Taylor & Francis
Abstract At present, novel Coronavirus (2019-nCoV, the causative agent of COVID-19) has
caused worldwide social and economic disruption. The disturbing statistics of this infection …

[HTML][HTML] Identification of SARS-CoV-2 cell entry inhibitors by drug repurposing using in silico structure-based virtual screening approach

S Choudhary, YS Malik, S Tomar - Frontiers in immunology, 2020 - frontiersin.org
The rapidly spreading, highly contagious and pathogenic SARS-coronavirus 2 (SARS-CoV-
2) associated Coronavirus Disease 2019 (COVID-19) has been declared as a pandemic by …

[HTML][HTML] An in silico deep learning approach to multi-epitope vaccine design: a SARS-CoV-2 case study

Z Yang, P Bogdan, S Nazarian - Scientific reports, 2021 - nature.com
The rampant spread of COVID-19, an infectious disease caused by SARS-CoV-2, all over
the world has led to over millions of deaths, and devastated the social, financial and political …