MESFER AL SHAHRANI, REEM GAHTANI, MOHAMMAD ABOHASSAN, MOHAMMAD ALSHAHRANI, YASSER ALRAEY, AYED DERA, MOHAMMAD RAJEH ASIRI, PRASANNA RAJAGOPALAN^*

Oncology Research, Vol.32, No.2, pp. 251-259, 2024, DOI:10.32604/or.2023.043139

Abstract Gastric cancers are caused primarily due to the activation and amplification of the EGFR or HER2 kinases resulting in cell proliferation, adhesion, angiogenesis, and metastasis. Conventional therapies are ineffective due to the intra-tumoral heterogeneity and concomitant genetic mutations. Hence, dual inhibition strategies are recommended to increase potency and reduce cytotoxicity. In this study, we have conducted computational high-throughput screening of the ChemBridge library followed by in vitro assays and identified novel selective inhibitors that have a dual impediment of EGFR/HER2 kinase activities. Diversity-based High-throughput Virtual Screening (D-HTVS) was used to screen the whole ChemBridge small molecular library against EGFR and… More > Graphic Abstract

R. Ani^1,*, O. S. Deepa², B. R. Manju¹

Computer Systems Science and Engineering, Vol.47, No.3, pp. 3033-3048, 2023, DOI:10.32604/csse.2023.033807

Abstract The drug development process takes a long time since it requires sorting through a large number of inactive compounds from a large collection of compounds chosen for study and choosing just the most pertinent compounds that can bind to a disease protein. The use of virtual screening in pharmaceutical research is growing in popularity. During the early phases of medication research and development, it is crucial. Chemical compound searches are now more narrowly targeted. Because the databases contain more and more ligands, this method needs to be quick and exact. Neural network fingerprints were created more effectively than the well-known… More >

MOHAMAD ZULKEFLEE SABRI¹, JOANNA BOJARSKA², FAI-CHU WONG^3,4, TSUN-THAI CHAI^3,4,*

BIOCELL, Vol.47, No.8, pp. 1727-1742, 2023, DOI:10.32604/biocell.2023.029272

Abstract Molecular dynamics (MD) simulation is a computational technique that analyzes the movement of a system of particles over a given period. MD can provide detailed information about the fluctuations and conformational changes of biomolecules at the atomic level over time. In recent years, MD has been widely applied to the discovery of peptides and peptide-like molecules that may serve as severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) inhibitors. This review summarizes recent advances in such explorations, focusing on four protein targets: angiotensin-converting enzyme 2 (ACE2), spike protein (S protein), main protease (M^pro), and papain-like protease (PL^pro). These four proteins are… More > Graphic Abstract

RUYU YAN^1,#, JUNJIE WANG^1,#, MINXIA LIU², KECHENG ZHOU^1,3,*

BIOCELL, Vol.46, No.10, pp. 2159-2165, 2022, DOI:10.32604/biocell.2022.021107

Abstract Emerging cohorts and basic studies have associated certain genetic modifications in cancer patients, such as gene mutation, amplification, or deletion, with the overall survival prognosis, underscoring patients’ genetic background may directly regulate drug sensitivity/resistance during chemotherapies. Understanding the molecular mechanism underpinning drug sensitivity/resistance and further uncovering the effective drugs have been the major ambition in the cancer drug discovery. The emergence and popularity of CRISPR/Cas9 technology have reformed the entire life science research, providing a precise and simplified genome editing tool with unlimited editing possibilities. Furthermore, it presents a powerful tool in cancer drug discovery, which hopefully facilitates us with… More >

BIDYUT MALLICK^1,#, ASHISH RANJAN SHARMA^2,#, MANOJIT BHATTACHARYA³, SANG-SOO LEE^1,*, CHIRANJIB CHAKRABORTY^4,*

BIOCELL, Vol.45, No.4, pp. 953-961, 2021, DOI:10.32604/biocell.2021.015530

Abstract PPARγ is a peroxisome proliferator-activated receptor (PPAR) family protein and is a target for type 2 diabetes (T2D). In this paper, we have performed a molecular docking analysis between ligand molecules (CID9816265, CID11608015, CID20251380, CID20251343, CID20556263, CID624491, CID42609928, and CID86287562) and PPARγ to determine the ligand specificity. It also helps to understand the ligand-binding domain (LBD) activity of PPARγ during the binding of the ligand. Further, a molecular dynamics simulation study was performed to determine the ligand biding stability in the PPARγ LBD. Its ligand specificity informed us about the potentiality of selecting a partial agonist. The study also shows… More >