Marine-derived fungi provide plenty of structurally unique and biologically active secondary metabolites. We screened 87 marine products from mangrove fungi in the South China Sea for anticancer activity by MTT assay. 14% of the compounds (11/86) exhibited a potent activity against cancer in vitro. Importantly, some compounds such as compounds 78 and 81 appeared to be promising for treating cancer patients with multidrug resistance, which should encourage more efforts to isolate promising candidates for further development as clinically useful chemotherapeutic drugs. Furthermore, DNA intercalation was not involved in their anticancer activities, as determined by DNA binding assay. On the other hand, the structure-activity analysis indicated that the hydroxyl group was important for their cytotoxic activity and that bulky functional groups such as phenyl rings could result in a loss of biological activity, which will direct the further development of marine product-based derivatives.
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http://dx.doi.org/10.3390/md8041094 | DOI Listing |
Cells
December 2024
Department of Herbal Pharmacology, College of Korean Medicine, Gachon University, 1342 Seongnamdae-ro, Sujeong-gu, Seongnam-si 13120, Republic of Korea.
The NLRP3 inflammasome, plays a critical role in the pathogenesis of rheumatoid arthritis (RA) by activating inflammatory cytokines such as IL1β and IL18. Targeting NLRP3 has emerged as a promising therapeutic strategy for RA. In this study, a multidisciplinary approach combining machine learning, quantitative structure-activity relationship (QSAR) modeling, structure-activity landscape index (SALI), docking, molecular dynamics (MD), and molecular mechanics Poisson-Boltzmann surface area MM/PBSA assays was employed to identify novel NLRP3 inhibitors.
View Article and Find Full Text PDFMAbs
December 2025
Department of Purification, Microbiology and Virology, Genentech Inc, South San Francisco, CA, USA.
In early-stage development of therapeutic monoclonal antibodies, assessment of the viability and ease of their purification typically requires extensive experimentation. However, the work required for upstream protein expression and downstream purification development often conflicts with timeline pressures and material constraints, limiting the number of molecules and process conditions that can reasonably be assessed. Recently, high-throughput batch-binding screen data along with improved molecular descriptors have enabled development of robust quantitative structure-property relationship (QSPR) models that predict monoclonal antibody chromatographic binding behavior from the amino acid sequence.
View Article and Find Full Text PDFIn Silico Pharmacol
January 2025
Phyto-medicine and Computational Biology Laboratory, Department of Biochemistry, Adekunle Ajasin University, Akungba-Akoko, Ondo State Nigeria.
Unlabelled: Lead optimization is vital for turning hit compounds into therapeutic drugs. This study builds upon a prior in silico research, where the hit compounds had better binding affinity and stability compared to a reference drug. Using a genetic algorithm, 12,500 analogs of the top compounds from the prior study were generated.
View Article and Find Full Text PDFCarbohydr Polym
March 2025
School of Chemistry and Materials Science, South-Central Minzu University, Wuhan 430074, China; School of Pharmaceutical Sciences, South-Central Minzu University, Wuhan 430074, China. Electronic address:
Fucosylated chondroitin sulfate (FCS) from Holothuria mexicana (FCS) was selected for investigation because of its intriguing branch features. Selective β-eliminative depolymerization and the bottom-up assembly were performed to unravel that FCS consisted of a {D-GlcA-β1,3-D-GalNAc} backbone and branches of alternating Fuc (55 %) and D-GalNAc-α1,2-L-Fuc (45 %), the highest proportion of disaccharide branch reported to date. In branches, sulfation could occur at every free -OH site except O-3 of GalNAc, being the most complex and various structure features of natural FCS.
View Article and Find Full Text PDFChem Biol Interact
January 2025
Department of Veterinary Pathology, College of Veterinary and Animal Sciences, Mannuthy 680651, Thrissur, Kerala; Veterinary and Animal Sciences University.
The rock oyster, Saccostrea cucullata, native to the Indo-Pacific region, is renowned for its nutritional and therapeutic benefits. A sulfated glycosaminoglycan (SCP-2) with β-(1→3)-GlcNSp and α-(1→4)-GlcAp as recurring units isolated from S. cucullata.
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