Natural products can be used in therapeutic management of COVID-19: Probable mechanistic insights

S Ali, M Alam, F Khatoon, U Fatima, AM Elasbali… - Biomedicine & …, 2022 - Elsevier
The unexpected emergence of the new Coronavirus disease (COVID-19) has affected more
than three hundred million individuals and resulted in more than five million deaths …

Potential drug targets of SARS-CoV-2: From genomics to therapeutics

A Shamsi, T Mohammad, S Anwar, S Amani… - International Journal of …, 2021 - Elsevier
The emergence of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) from
China has become a global threat due to the continuous rise in cases of Coronavirus …

Molecular Docking and Dynamics Simulation Revealed the Potential Inhibitory Activity of ACEIs Against SARS-CoV-2 Targeting the hACE2 Receptor

AA Al-Karmalawy, MA Dahab, AM Metwaly… - Frontiers in …, 2021 - frontiersin.org
The rapid and global spread of a new human coronavirus, Severe Acute Respiratory
Syndrome Coronavirus 2 (SARS-CoV-2) has produced an immediate urgency to discover …

Biomolecular modeling thrives in the age of technology

T Schlick, S Portillo-Ledesma - Nature computational science, 2021 - nature.com
The biomolecular modeling field has flourished since its early days in the 1970s due to the
rapid adaptation and tailoring of state-of-the-art technology. The resulting dramatic increase …

[HTML][HTML] Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study

S Mahmud, S Biswas, GK Paul, MA Mita… - Arabian journal of …, 2021 - Elsevier
The recent coronavirus outbreak has changed the world's economy and health sectors due
to the high mortality and transmission rates. Because the development of new effective …

Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2

S Mahmud, MAR Uddin, GK Paul… - Briefings in …, 2021 - academic.oup.com
The new coronavirus (SARS-CoV-2) halts the world economy and caused unbearable
medical emergency due to high transmission rate and also no effective vaccine and drugs …

Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2

K Gao, R Wang, J Chen, L Cheng, J Frishcosy… - Chemical …, 2022 - ACS Publications
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …

[HTML][HTML] Investigating neuroprotective roles of Bacopa monnieri extracts: Mechanistic insights and therapeutic implications

U Fatima, S Roy, S Ahmad, LA Al-Keridis… - Biomedicine & …, 2022 - Elsevier
Bacopa monnieri (Brahmi) is a well-known perennial, cree** herb of the Indian Ayurveda
system; it contains numerous bioactive phytoconstituents implicated in the therapeutic …

Comprehensive insight into the molecular interaction of rutin with human transferrin: Implication of natural compounds in neurodegenerative diseases

A Shamsi, M Furkan, RH Khan, MS Khan… - International journal of …, 2023 - Elsevier
Neurodegeneration, a process of irreversible neuronal damage, is characterized by a
damaged neuronal structure and function. The interplay between various proteins maintains …

Strengths and weaknesses of docking simulations in the SARS-CoV-2 era: the main protease (Mpro) case study

MA Llanos, ME Gantner, S Rodriguez… - Journal of Chemical …, 2021 - ACS Publications
The scientific community is working against the clock to arrive at therapeutic interventions to
treat patients with COVID-19. Among the strategies for drug discovery, virtual screening …