Molecular dynamics simulation approach for discovering potential inhibitors against SARS-CoV-2: A structural review

S Ghahremanian, MM Rashidi, K Raeisi… - Journal of molecular …, 2022 - Elsevier
Since the commencement of the novel Coronavirus, the disease has quickly turned into a
worldwide crisis so that there has been growing attention in discovering possible hit …

[HTML][HTML] Role of POT1 in human cancer

Y Wu, RC Poulos, RR Reddel - Cancers, 2020 - mdpi.com
Simple Summary The segmentation of eukaryotic genomes into discrete linear
chromosomes requires processes to solve several major biological problems, including …

[HTML][HTML] Identification of phytoconstituents as potent inhibitors of casein kinase-1 alpha using virtual screening and molecular dynamics simulations

A Shafie, S Khan, Zehra, T Mohammad, F Anjum… - Pharmaceutics, 2021 - mdpi.com
Casein kinase-1 alpha (CK1α) is a multifunctional protein kinase that belongs to the
serine/threonine kinases of the CK1α family. It is involved in various signaling pathways …

Bioactive phytoconstituents as potent inhibitors of casein kinase-2: dual implications in cancer and COVID-19 therapeutics

F Anjum, MN Sulaimani, A Shafie, T Mohammad… - RSC …, 2022 - pubs.rsc.org
Casein kinase 2 (CK2) is a conserved serine/threonine-protein kinase involved in
hematopoietic cell survival, cell cycle control, DNA repair, and other cellular processes. It …

Structure-based identification of potential SARS-CoV-2 main protease inhibitors

S Khan, Z Fakhar, A Hussain, A Ahmad… - Journal of …, 2022 - Taylor & Francis
To address coronavirus disease (COVID-19), currently, no effective drug or vaccine is
available. In this regard, molecular modeling approaches are highly useful to discover …

Telomere targeting approaches in cancer: beyond length maintenance

E Vertecchi, A Rizzo, E Salvati - International Journal of Molecular …, 2022 - mdpi.com
Telomeres are crucial structures that preserve genome stability. Their progressive erosion
over numerous DNA duplications determines the senescence of cells and organisms. As …

Targeting Filamenting temperature-sensitive mutant Z (FtsZ) with bioactive phytoconstituents: An emerging strategy for antibacterial therapy

BS Alotaibi - PLoS One, 2023 - journals.plos.org
The rise and widespread occurrence of bacterial resistance has created an evident need for
novel antibacterial drugs. Filamenting temperature-sensitive mutant Z (FtsZ) is a crucial …

Targeting shelterin proteins for cancer therapy

W Brankiewicz, A Kallingal, R Krzemieniecki… - Drug Discovery …, 2024 - Elsevier
Highlights•Shelterins are underexplored anticancer target.•Molecular structures of the
shelterin's protein complex are continuously delivered.•In silico technology can open new …

Novel phytochemical inhibitors targeting monkeypox virus thymidine and serine/threonine kinase: integrating computational modeling and molecular dynamics …

M Patel, AS Bazaid, EI Azhar, HS Gattan… - Journal of …, 2023 - Taylor & Francis
Due to the rapid spread of the monkeypox virus and rise in the number of cases, there is an
urgent need for the development of effective drugs against the infection. Serine/threonine …

Identifying Isoononin and Candidissiol as Rho-associated protein kinase 1 (ROCK1) inhibitors: a combined virtual screening and MD simulation approach

BS Alotaibi, J Joshi, MR Hasan, MS Khan… - Journal of …, 2023 - Taylor & Francis
Rho-associated protein kinase 1 (ROCK1) is a member of the AGC family which plays
crucial roles in inflammatory diseases and cancer progression. Elevated expression of …