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A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: closed (30 November 2022) | Viewed by 16714

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Dr. Wei-dong Xie

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Guest Editor

Key Lab in Health Science and Technology, Institute of Biopharmaceutical and Health Engineering, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, China
Interests: diabetes; hyperlipidemia; obesity; Inflammation; molecular pharmacology
Special Issues, Collections and Topics in MDPI journals

Dr. Xiaowei Zeng

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Guest Editor

School of Pharmaceutical Sciences (Shenzhen), Sun Yat-sen University, Shenzhen 518107, China
Interests: pharmaceutics; nanomedicine; medicinal chemistry; drug delivery; biomaterials; anticancer drugs; cancer therapy
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue is entitled “Medicinal Chemistry in Asia”. In Asia, many research groups both from industry and academia are working on medicinal chemistry topics that cover almost all therapeutic fields, ranging from anticancer and antimicrobial agents to compounds potentially active in diabetes, hyperlipidemia, obesity, nonalcoholic fatty liver diseases, cardiovascular diseases, nervous system disease, gastrointestinal disorders, and immune and inflammatory dysfunction. The results obtained, frequently very important and recognized all over the world, are derived from the close collaboration of experts in different areas, such as computational chemistry, organic chemistry, cellular and molecular biology, biochemistry and pharmacology.

Scientists from Asia are cordially invited to contribute original research papers or reviews to this Special Issue of Molecules which reports on the design, synthesis and evaluation of potentially active compounds and mechanisms of action in the different subjects of medicinal chemistry.

Dr. Wei-dong Xie
Dr. Xiaowei Zeng
Guest Editors

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Keywords

Anticancer drugs
Antimicrobial drugs
Antidiabetic drugs
Antihyperlipidemic drugs
Antiobesity drugs
Anti-fatty-liver drugs
Immunomodulatory drugs
Anti-inflammatory drugs
Gastrointestinal regulating drugs
Nervous system drugs
Cardiovascular protective drugs

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Published Papers (6 papers)

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Research

13 pages, 3490 KiB

Open AccessArticle

Anemoside A3 Inhibits Macrophage M2-Like Polarization to Prevent Triple-Negative Breast Cancer Metastasis

by Peng Liu, Yahui Liu, Lanying Chen, Zeping Fan, Yingying Luo and Yaru Cui

Molecules 2023, 28(4), 1611; https://doi.org/10.3390/molecules28041611 - 7 Feb 2023

Cited by 3 | Viewed by 2398

Abstract

Triple negative breast cancer (TNBC) exhibits the characteristics of strong metastatic ability and a high recurrence rate, and M2-type macrophages play an important role in this process. Previous research data suggested that Anemoside A3 (A3), a monomeric component of Pulsatilla Chinensis, could prevent and treat TNBC by converting M0 macrophages into M1 immunogen phenotypes. This study showed that A3 significantly restrained the lung metastases of 4 T1-Luc cells with bioluminescence imaging in vivo and Hematoxylin and Eosin (H&E) staining. Meanwhile, the percentage of M2-type macrophages (CD206+ labeled cells) in the lung tissues was evidently decreased through immunohistochemical assay. We further proved that A3 markedly prevented M2-type polarization induced by IL-4 in vitro, as illustrated by the down-regulated expression of the cell surface marker CD206 protein by FACS and Arg-1, and of the Fizz1 and Ym1 genes by RT-PCR in M2-type macrophages. Furthermore, the invasion and migration of 4 T1 cells, which was promoted by the conditioned medium from M2-type macrophages, could be suppressed by A3. Luminex assay demonstrated that A3 treatment resulted in a reduction of the levels of CCL2, VEGF, CCL7, and MMP-9 in conditioned medium. Additionally, the expression of phosphorylated-STAT3 protein was inhibited by A3, which resulted in the macrophage M2-type polarization arrest, while no significant difference in JAK2 phosphorylation was detected. SiRNA transfection experiments suggested that STAT3 might be the target of A3 inhibiting M2-type polarization of macrophages. In conclusion, these results indicate that A3 could attenuate the metastasis of TNBC by inhibiting the M2-type polarization of macrophages, which may be related to the STAT3 pathway. Full article

(This article belongs to the Special Issue Medicinal Chemistry in Asia)

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17 pages, 4489 KiB

Open AccessArticle

Anemoside B4 Exerts Hypoglycemic Effect by Regulating the Expression of GLUT4 in HFD/STZ Rats

by Qin Gong, Jilei Yin, Mulan Wang, Chengliang Zha, Dong Yu, Shilin Yang, Yulin Feng, Jun Li and Lijun Du

Molecules 2023, 28(3), 968; https://doi.org/10.3390/molecules28030968 - 18 Jan 2023

Cited by 5 | Viewed by 2144

Abstract

Anemoside B4 (B4) is a saponin that is extracted from Pulsatilla chinensis (Bge.), and Regel exhibited anti-inflammatory, antioxidant, antiviral, and immunomodulatory activities. However, its hypoglycemic activity in diabetes mellitus has not been evaluated. Here, we explored the effect of B4 on hyperglycemia and studied its underlying mechanism of lowering blood glucose based on hyperglycemic rats in vivo and L6 skeletal muscle cells (L6) in vitro. The rats were fed a high-fat diet (HFD) for one month, combined with an intraperitoneal injection of 60 mg/kg streptozotocin (STZ) to construct the animal model, and the drug was administrated for two weeks. Blood glucose was detected and the proteins and mRNA were expressed. Our study showed that B4 significantly diminished fasting blood glucose (FBG) and improved glucose metabolism. In addition, B4 facilitated glucose utilization in L6 cells. B4 could enhance the expression of glucose transporter 4 (GLUT4) in rat skeletal muscle and L6 cells. Mechanistically, B4 elevated the inhibition of the phosphatidylinositol 3-kinase (PI3K)/protein kinase B (AKT) signaling pathways. Furthermore, we confirmed the effect of B4 on glucose uptake involved in the enhancement of GLUT4 expression in part due to PI3K/AKT signaling by using a small molecule inhibitor assay and constructing a GLUT4 promoter plasmid. Taken together, our study found that B4 ameliorates hyperglycemia through the PI3K/AKT pathway and promotes GLUT4 initiation, showing a new perspective of B4 as a potential agent against diabetes. Full article

(This article belongs to the Special Issue Medicinal Chemistry in Asia)

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15 pages, 2572 KiB

Open AccessArticle

Synthesis of PP2A-Activating PF-543 Derivatives and Investigation of Their Inhibitory Effects on Pancreatic Cancer Cells

by Su Bin Kim, Yoon Sin Oh, Kwang Joon Kim, Sung Woo Cho, Seung Ki Park, Dong Jae Baek and Eun-Young Park

Molecules 2022, 27(10), 3346; https://doi.org/10.3390/molecules27103346 - 23 May 2022

Cited by 6 | Viewed by 2210

Abstract

Sphingosine kinase (SK) is involved in the growth of cells, including cancer cells. However, which of its two isotypes—SK1 and SK2—is more favorable for cancer growth remains unclear. Although PF-543 strongly and selectively inhibits SK1, its anticancer effect is not high, and the underlying reason remains difficult to explain. We previously determined that the tail group of PF-543 is responsible for its low metabolic stability (MS). In this study, compounds containing aromatic or aliphatic tails in the triazole group were synthesized, and changes in the SK-inhibitory effect and anticancer activity of PF-543 were assessed using pancreatic cancer cells. The compounds with aliphatic tails showed high inhibitory effects on pancreatic cancer cells but slightly lower selectivity for SK1. A compound with an introduced aliphatic tail activated protein phosphatase 2A (PP2A), showing an effect similar to that of FTY720. Molecular docking analysis revealed that the PP2A-binding form of this newly synthesized compound was different from that noted in the case of FTY720. This compound also improved the MS of PF-543. These results indicate that the tail structure of PF-543 influences MS. Full article

(This article belongs to the Special Issue Medicinal Chemistry in Asia)

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13 pages, 4064 KiB

Open AccessArticle

Bioactive Phytoconstituents as Potent Inhibitors of Tyrosine-Protein Kinase Yes (YES1): Implications in Anticancer Therapeutics

by Chunmin Yang, Afsar Alam, Fahad A. Alhumaydhi, Mohd Shahnawaz Khan, Suliman A. Alsagaby, Waleed Al Abdulmonem, Md. Imtaiyaz Hassan, Anas Shamsi, Bilqees Bano and Dharmendra Kumar Yadav

Molecules 2022, 27(10), 3060; https://doi.org/10.3390/molecules27103060 - 10 May 2022

Cited by 11 | Viewed by 3031

Abstract

Tyrosine-protein kinase Yes (YES1) belongs to the Tyrosine-protein kinase family and is involved in several biological activities, including cell survival, cell–cell adhesion, cell differentiation, and cytoskeleton remodeling. It is highly expressed in esophageal, lung, and bladder cancers, and thus considered as an attractive drug target for cancer therapy. In this study, we performed a virtual screening of phytoconstituents from the IMPPAT database to identify potential inhibitors of YES1. Initially, the molecules were retrieved on their physicochemical properties following the Lipinski rule of five. Then binding affinities calculation, PAINS filter, ADMET, and PASS analyses followed by an interaction analysis to select safe and clinically better hits. Finally, two compounds, Glabrene and Lupinisoflavone C (LIC), with appreciable affinities and a specific interaction towards the AlphaFold predicted structure of YES1, were identified. Their time-evolution analyses were carried out using an all-atom molecular dynamics (MD) simulation, principal component analysis, and free energy landscapes. Altogether, we propose that Glabrene and LIC can be further explored in clinical settings to develop anticancer therapeutics targeting YES1 kinase. Full article

(This article belongs to the Special Issue Medicinal Chemistry in Asia)

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14 pages, 2568 KiB

Open AccessArticle

Synthesis of Berberine and Canagliflozin Chimera and Investigation into New Antibacterial Activity and Mechanisms

by Wenhui Hao, Shiying Che, Jinsheng Li, Jingyi Luo, Wanqiu Zhang, Yang Chen, Zijian Zhao, Hao Wei and Weidong Xie

Molecules 2022, 27(9), 2948; https://doi.org/10.3390/molecules27092948 - 5 May 2022

Cited by 9 | Viewed by 2991

Abstract

Berberine is an isoquinoline alkaloid isolated from Chinese herbal medicines such as Coptis chinensis. It has many pharmacological actions, such as antibacterial, hypoglycemic, anti-inflammatory, and so on. However, due to the low lipophilicity of berberine, it is difficult to penetrate the bacterial cell membrane and also difficult to be absorbed orally and usually needs a relatively high dose to achieve the ideal effect. The purpose of this study is to transform the structure of berberine in order to improve the bioavailability of berberine and reduce the dosage. Moreover, we introduce a pharmacophore named Canagliflozin, a hypoglycemic drug (which was also found to have potential anti-bacterial activity) into BBR to see whether this new compound has more existed activities. We at first connected berberine with Canagliflozin, to form a new compound (BC) and see whether BC has synergic effects. We use microbroth dilution method to determine the minimum inhibitory concentration of BC, determine the bacterial growth with the enzyme labeling instrument, observe the formation of bacterial biofilm with crystal violet staining method, observe the bacterial morphology with field emission scanning electron microscope, and determine the intracellular protein with SDS-PAGE. The above indicators reflect the damage of BC to bacteria. New compound BC was successfully obtained by chemical synthesis. The minimal inhibitory concentration of compound BC on three bacteria was significantly better than that of berberine and canagliflozin alone and the combination of berberine and canagliflozin. Moreover, compound BC has obvious destructive effect on bacterial morphology and biofilm, and the compound also has destructive effect on intracellular proteins. Therefore, new compound BC has broad-spectrum antibacterial activity and the inhibitory effect of BC might play a role by destroying the integrity of biofilm and the intracellular protein of bacteria. In conclusion, we create a new molecular entity of berberine and Canagliflozin chimera and open up a new prospect for berberine derivatives in the treatment of bacterial infection. Full article

(This article belongs to the Special Issue Medicinal Chemistry in Asia)

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12 pages, 2563 KiB

Open AccessArticle

Effects of rAmb a 1-Loaded PLGA-PEG Nanoparticles in a Murine Model of Allergic Conjunctivitis

by Hui Cao, Ling Liu, Junyi Wang, Miao Gong, Ruyi Yuan, Jiahua Lu, Xiaojun Xiao and Xiaoyu Liu

Molecules 2022, 27(3), 598; https://doi.org/10.3390/molecules27030598 - 18 Jan 2022

Cited by 7 | Viewed by 2500

Abstract

Ambrosia artemisiifolia (Amb a) contains many allergens. Allergic conjunctivitis caused by Ambrosia artemisiifolia and its related allergen-specific immunotherapy (AIT) are seldom studied at present. poly(DL-lactide-co-glycolide)-polyethylene glycol (PLGA-PEG) is a very good nano-carrier, which has been applied in the medical field. In this context, we studied the immunotherapy effect and potential mechanism of recombinant Amb a 1 (rAmb a 1)-loaded PLGA-PEG nanoparticles. A mouse allergic conjunctivitis model was established with Ambrosia artemisiifolia crude extract, and the nanoparticles were used for AIT through direct observation of conjunctival tissue, degranulation of mast cells in conjunctival tissue, serum-specific antibodies, cytokines and other assessment models. The treatment of nanoparticles enhanced the secretion of T-helper 1 (Th1) cytokine Interferon-gama (IFN-γ) and the production of immunoglobulin G (IgG)2a (IgG2a), inhibited the secretion of T-helper 2 (Th2) cytokine Interleukin (IL)-13 and IL-4 and the level of IgE. Especially, degranulation of mast cells and expression of mast cell protease-1 (MCP-1) in conjunctival tissue was reduced significantly. In this study, we proved that the nanoparticles prepared by rAmb a 1 and PLGA-PEG have an immunotherapy effect on allergic conjunctivitis in mice. Full article

(This article belongs to the Special Issue Medicinal Chemistry in Asia)

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