Article
Chemistry, Multidisciplinary
Yunmei Liu, Zejie Tian, Hui Li, Zhenhua Liu, Lei Shi, Lingyan Yang
Summary: In this study, 3D-QSAR models were constructed to investigate the structure-activity relationship of chrysin. The structures of 54 chrysin derivatives were constructed using SYBYL-X 2.0 software, and the models were built using CoMFA and CoMSIA methods. The results showed that certain groups attached to the 7-O-alkane chain of chrysin, such as amino acids, enhance its activity, while excessively long chains or bulky hydrophobic groups reduce the activity. On the other hand, the introduction of bulky hydrophobic groups on the side chains of amino acids increases the activity of the molecule.
JOURNAL OF MATHEMATICAL CHEMISTRY
(2023)
Article
Multidisciplinary Sciences
Daratu Eviana Kusuma Putri, Harno Dwi Pranowo, Anugrah Ricky Wijaya, Novia Suryani, Maisari Utami, Artania Adnin Tri Suma, Woo Jin Chung, Saeedah Musaed Almutairi, Dina S. Hussein, Rabab Ahmed Rasheed, Venkatalakshmi Ranganathan
Summary: This study aimed to predict the anti-colon and anti-hepatoma cancer activity of newly designed substituted 4-anilino coumarin derivatives using quantitative structure-activity relationship (QSAR). QSAR models were generated by optimizing the molecular and electronic properties data through H-GGA DFT/BPV86 method calculation. Two validated QSAR models were obtained, which successfully predicted the anticancer activity of 17 newly designed derivatives.
JOURNAL OF KING SAUD UNIVERSITY SCIENCE
(2022)
Article
Chemistry, Medicinal
Yuan Zhang, Juan Liu, Xin Wu, Suming Yang, Yao Li, Songbin Liu, Saifei Zhu, Xuan Cao, Zhizhong Xie, Xiaoyong Lei, Honglin Huang, Junmei Peng
Summary: The anti-chronic myeloid leukemia activity of thiazole aminobenzamide derivatives was tested in vitro using a viability assay method and was found to exhibit good inhibitory activities. Analysis using CoMFA and CoMSIA showed a relationship between the structure of these derivatives and their inhibition of leukemia cell activity, with specific substitutions improving the anti-CML activity.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Yassine Koubi, Youness Moukhliss, Halima Hajji, Marwa Alaqarbeh, Mohammed Aziz Ajana, Hamid Maghat, Tahar Lakhlifi, Mohammed Bouachrine
Summary: In this study, 3D-QSAR, molecular docking, ADMET, and molecular dynamics were used to investigate the inhibitory activity of 1,2,3-triazole derivatives against Mycobacterium tuberculosis. The 3D-QSAR study revealed CoMFA and CoMSIA models with good predictability. Molecular docking confirmed the interaction between Gln164 and Lys160 residues at the H37Rv active site. Furthermore, the ADMET properties and drug similarity of the new inhibitors were analyzed. These findings can aid in the development of new therapeutic candidates against multidrug-resistant tuberculosis.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Biochemical Research Methods
Yu-Liang Wang, Fan Wang, Xing-Xing Shi, Chen-Yang Jia, Feng-Xu Wu, Ge-Fei Hao, Guang-Fu Yang
Summary: Effective drug discovery is crucial for treating diseases, but is hindered by high costs and long cycles. The introduction of the QSAR method has enhanced efficiency in drug discovery, while the Cloud 3D-QSAR server provides a comprehensive solution by integrating various functions to facilitate the development of good QSAR models.
BRIEFINGS IN BIOINFORMATICS
(2021)
Article
Biochemistry & Molecular Biology
Amina Goudzal, Abdellah El Aissouq, Hicham El Hamdani, El Ghalia Hadaji, Abdelkrim Ouammou, Mohammed Bouachrine
Summary: In this study, a 3D-QSAR analysis was performed on a series of 2, 4, 5-trisubstituted imidazole derivatives to design potent kinase II alpha subunit (CK2) inhibitors. The COMFA and COMSIA models showed excellent performance with high Q(2) and R-2 values. The validity of the models was confirmed through various validation tests. The study's findings provide useful theoretical references for future experimental studies.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Jin-Hee Kim, Jin-Hyun Jeong
Summary: In this study, a series of thieno-pyrimidine derivatives were analyzed using three-dimensional quantitative structure-activity relationship (3D-QSAR) to identify key structural features for inhibitory biological activities. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) models were established, showing reliable and robust performance. The predictive capabilities of these models were confirmed through external validation and progressive scrambling stability test. This research provides valuable information for the further optimization and design of novel inhibitors against metastatic breast cancer.
Article
Biochemistry & Molecular Biology
Agata Zieba, Tuomo Laitinen, Jayendra Z. Patel, Antti Poso, Agnieszka A. Kaczor
Summary: The study successfully constructed 3D-QSAR CoMFA and CoMSIA models for a series of 31 FAAH inhibitors with 1,3,4-oxadiazol-2-one moiety, which showed good statistical parameters and were validated using various techniques. The field contributions in the CoMFA and CoMSIA models varied, influencing the ligand-enzyme interactions in different ways.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Medicinal
Liqiang Meng, Yanhong Ou-Yang, Fuyin Lv, Jiarong Song, Jianxin Yao
Summary: This study employed CoMFA and CoMSIA methods to investigate APN small molecule inhibitors. The reliable and predictive models obtained provide useful structural insights for improving the activity of designed APN small molecule inhibitors.
LETTERS IN DRUG DESIGN & DISCOVERY
(2022)
Article
Chemistry, Multidisciplinary
Mengshan Li, Ming Zeng, Hang Zhang, Huijie Chen, Lixin Guan
Summary: This paper proposes a machine learning model, BPCSVR, which has high predictive accuracy and stable prediction ability. By comparing multiple molecular descriptors, MACCS fingerprint and ECFP6 fingerprint were selected as inputs. The model's stable prediction ability was improved by integrating multiple models and correcting similar samples. After comparing the multiclass models, the results show that the BPCSVR model has stable prediction ability in different data sets and higher prediction accuracy than other comparison models.
Article
Chemistry, Medicinal
Merugumala Kusuma, Sahil Arora, Sourav Kalra, Anuhar Chaturvedi, Michael Heuser, Raj Kumar
Summary: In this study, novel anti-tumour agents were designed using computational methods focusing on the shikonin scaffold for better activity. Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) were used to rationalize the correlation between structural features and PKM2 inhibitory activity. These predictive computational models will aid in the design and synthesis of potent PKM2 inhibitors at a low cost.
CURRENT TOPICS IN MEDICINAL CHEMISTRY
(2021)
Article
Environmental Sciences
Min Li, Yayao Wang, Lu Ma, Xingfu Yan, Qian Lei
Summary: In the study, the acute toxicity of 30 haloquinolines was assessed using Vibrio fischeri, with varying levels of toxicity observed. The presence of larger substituents at the 2/8-positions and less negative charge at the 4/5/6/8-positions in the quinoline derivative rings correlated positively with their toxicity towards V. fischeri.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Biochemistry & Molecular Biology
Swapnil P. Bhujbal, Jung-Mi Hah
Summary: Radiotherapy and chemotherapy are standard cancer treatments used in combination with surgery for around 60% of cancer patients. Only a few patients respond to immune checkpoint blockage due to low tumor immunogenicity, with tumor cells often evading immune surveillance through CD73 signaling and extracellular adenosine production. In this study, non-nucleotide small molecule inhibitors targeting CD73 were designed using molecular docking and 3D-QSAR studies, showing promising activity compared to existing compounds. Further experimental validation of these new inhibitors is required.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Biochemistry & Molecular Biology
Palmi Modi, Shivani Patel, Mahesh Chhabria
Summary: Tuberculosis, one of the leading causes of death worldwide, has been a major public health issue for over a century. In this study, the researchers utilized pharmacophore-based virtual screening and molecular docking to identify and design potent inhibitors targeting a key protein in Mycobacterium tuberculosis. The synthesized compounds showed promising anti-tubercular activity and were further assessed for multi-drug-resistant and extensively drug-resistant tuberculosis, as well as cytotoxicity.
MOLECULAR DIVERSITY
(2023)
Article
Chemistry, Multidisciplinary
L. El Mchichi, K. Tabti, R. Kasmi, R. El-Mernissi, A. El Aissouq, F. En-nahli, A. Belhassan, T. Lakhlifi, M. Bouachrine
Summary: Benzimidazole is an important pharmacophore in medicinal chemistry, and this study evaluates a series of benzimidazole compounds as potential inhibitors against breast cancer using 3D-QSAR. The results show that these compounds have the potential to be effective anti-cancer agents. In silico ADMET method is used to design five new compounds, and molecular docking and dynamics simulation reveal stable interactions between the designed compounds and the Pin1 receptor.
JOURNAL OF THE INDIAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Medicinal
Bhautikkumar Patel, Rachel Kerr, Alpeshkumar K. Malde, Matthew Zunk, Timothy D. H. Bugg, Gary Grant, Santosh Rudrawar
Article
Chemistry, Medicinal
Vivek Makwana, Philip Ryan, Alpeshkumar K. Malde, Shailendra Anoopkumar-Dukie, Santosh Rudrawar
Summary: OGT is a key enzyme involved in the modification of various nuclear and cytosolic proteins with O-GlcNAc. Rational design of bisubstrate analogue inhibitors for OGT sheds light on the potential role of OGT in regulating cellular functions.
Article
Neurosciences
Matthew D. Figley, Weixi Gu, Jeffrey D. Nanson, Yun Shi, Yo Sasaki, Katie Cunnea, Alpeshkumar K. Malde, Xinying Jia, Zhenyao Luo, Forhad K. Saikot, Tamim Mosaiab, Veronika Masic, Stephanie Holt, Lauren Hartley-Tassell, Helen Y. McGuinness, Mohammad K. Manik, Todd Bosanac, Michael J. Landsberg, Philip S. Kerry, Mehdi Mobli, Robert O. Hughes, Jeffrey Milbrandt, Bostjan Kobe, Aaron DiAntonio, Thomas Ve
Summary: SARM1 is a nicotinamide adenine dinucleotide (NAD+)-cleaving enzyme that is activated by an increase in the ratio of NMN to NAD+, triggering axon destruction. The structural analysis showed that both NMN and NAD+ compete for binding to the auto inhibitory N-terminal armadillo repeat (ARM) domain of SARM1.
Article
Multidisciplinary Sciences
Max T. B. Clabbers, Susannah Holmes, Timothy W. Muusse, Parimala R. Vajjhala, Sara J. Thygesen, Alpeshkumar K. Malde, Dominic J. B. Hunter, Tristan Croll, Leonie Flueckiger, Jeffrey D. Nanson, Md Habibur Rahaman, Andrew Aquila, Mark S. Hunter, Mengning Liang, Chun Hong Yoon, Jingjing Zhao, Nadia A. Zatsepin, Brian Abbey, Emma Sierecki, Yann Gambin, Katryn J. Stacey, Connie Darmanin, Bostjan Kobe, Hongyi Xu, Thomas Ve
Summary: MyD88 and MAL are TLR adaptors that induce pro-inflammatory cytokine production, with the TIR domain of MAL forming filaments in vitro that nucleate the assembly of crystalline arrays of the MyD88 TIR domain. The structures of these assemblies were determined using MicroED and SFX techniques, showing the importance of the MyD88 interface residues for TLR4 signaling in vivo. The study provides insight into TLR signal transduction and compares the MicroED and SFX techniques.
NATURE COMMUNICATIONS
(2021)
Article
Biochemistry & Molecular Biology
Shaobo Zhang, Cheng Li, Robert G. Gilbert, Alpeshkumar K. Malde
Summary: This study used molecular dynamics simulations to build a model of the binding between rice GBSS and amylose, finding that starch/amylose fragments with 5 or 6 glucose units were suitable for modeling starch binding. Removing an interdomain disulfide on GBSS was found to affect the binding stability, and key residues that could affect the binding ability were identified.
Article
Chemistry, Medicinal
Joginder Singh Paneysar, Stephen Barton, Premlata Ambre, Evans Coutinho
Summary: This paper reports the antibacterial activity and biocompatibility of a temperature responsive topical film containing silver nanoparticles. The film is fabricated from pullulan-g-pNIPAM and can release silver nanoparticles over a period of 48 hours. The film exhibits good swelling properties, antibacterial activity against gram-positive and gram-negative bacteria, and is biocompatible with HeK293 cells. It is a new therapeutic device for non-healing wounds.
JOURNAL OF PHARMACEUTICAL SCIENCES
(2022)
Article
Biochemical Research Methods
Maheshkumar R. Borkar, Evans C. Coutinho
Summary: Peptide therapeutics play a prominent role in medical practice, but optimizing a peptide library is time-consuming and expensive. This study demonstrates the successful prediction of peptide retention time using Comparative Protein Modeling-Quantitative Structure Retention Relationship (ComProM-QSRR) method.
JOURNAL OF CHROMATOGRAPHY A
(2022)
Review
Pharmacology & Pharmacy
Chandan Gupta, Isha Naik, Mala Menon, Premlata Ambre, Evans Coutinho
Summary: Polymeric drug conjugates (PDCs) have been extensively researched as a drug delivery system for cancer therapy. Successful PDC conjugates have shown sustained drug release with reduced toxicity and improved tumor retention effect. The selection of over-expressed receptors and ligands plays a vital role in designing targeted PDCs that can distinguish between healthy and tumor cells. Despite controversies, continuous efforts are being made to develop active targeted PDC delivery systems for revolutionizing cancer treatment.
CURRENT DRUG DELIVERY
(2023)
Article
Biochemistry & Molecular Biology
Anish Gomatam, Blessy Joseph, Poonam Advani, Mushtaque Shaikh, Krishna Iyer, Evans Coutinho
Summary: Optimizing the pharmacokinetics of drug candidates is a challenge in drug development. The use of quantitative structure-pharmacokinetic relationship (QSPKR) as an in silico tool has emerged as an alternative to experimental testing. However, developing QSPKR models that can be used in real-world pre-screening situations remains challenging due to the complexity of drug disposition processes.
MOLECULAR DIVERSITY
(2023)
Article
Chemistry, Applied
Xiaoyan Tan, Shaobo Zhang, Alpeshkumar K. Malde, Xinle Tan, Robert G. Gilbert
Summary: This study investigates the effects of endogenous proteins on starch digestion kinetics in chickpeas. It identifies potential proteinaceous alpha-amylase inhibitors belonging to albumin, globulin, and glutelin and explores their binding mechanisms with porcine pancreatic alpha-amylase (PPA) using docking simulation. The results show that small peptides (<3 kDa) from the hydrolysis of endogenous proteins exhibit strong inhibitory activity on PPA. It is found that the different types of alpha-AIs inhibit PPA activity by interacting with specific regions of the enzyme, hindering the formation of enzyme-starch complexes and reducing starch digestibility.
FOOD HYDROCOLLOIDS
(2022)
Review
Biochemistry & Molecular Biology
Savita Tauro, Bharat Dhokchawle, Popat Mohite, Deepali Nahar, Sahaya Nadar, Evans Coutinho
Summary: Cancer is a major health problem and current treatments often have severe toxic effects. Plant-based drugs have shown potential for cancer treatment, with natural compounds like curcumin and resveratrol being extensively researched. Several plants, including Athyrium hohenackerianum and Panax ginseng, have shown anticancer activity and could be potential clinical candidates.
CURRENT MEDICINAL CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Anil K. Gorle, Alpeshkumar K. Malde, Chih-Wei Chang, Premraj Rajaratnam, Mark von Itzstein, Susan J. Berners-Price, Nicholas P. Farrell
Summary: [H-1, N-15] HSQC 2D NMR spectroscopy was used to study the aquation and subsequent coordinate covalent binding of the trinuclear clinical agent triplatin with two disaccharides, GlcNS(6S)-GlcA and GlcNS(6S)-IdoA(2S). The rate constant for sulfate displacement of the aqua ligand is higher than that for carboxylate displacement. Molecular dynamics calculations suggest that extra hydrogen-bonding interactions with the more sulfated disaccharide may prevent or diminish sulfate binding of the triplatin moiety.
INORGANIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Chandan Gupta, Pinky Singh, Shashikant Vaidya, Premlata Ambre, Evans Coutinho
Summary: The major challenges in current cancer chemotherapy, including drug resistance, low efficacy, and non-selectivity, can lead to undesirable side effects. This study presents a solution to these challenges through a dual targeting approach for tumors that overexpress CD44 receptors. A nanoformulation called tHAC-MTX nano assembly, composed of hyaluronic acid (HA) conjugated with methotrexate (MTX) and complexed with a thermoresponsive polymer 6-O-carboxymethylchitosan (6-OCMC) graft poly(N-isopropylacrylamide) [6-OCMC-g-PNIPAAm], was developed. The nano assembly exhibited faster drug release at higher temperatures of tumor tissues and enhanced drug release in the presence of hyaluronidase enzyme. The nanoparticles also showed higher cellular uptake and cytotoxicity in cancer cells that overexpress CD44 receptors, suggesting a receptor binding and cellular uptake mechanism. Such multi-targeting nano-assemblies have the potential to improve the efficacy and reduce the side effects of cancer chemotherapy.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Biochemistry & Molecular Biology
Shaobo Zhang, Xiaolei Fan, Alpeshkumar K. Malde, Robert G. Gilbert
Summary: This study used molecular dynamics simulations and free energy calculations to predict the binding of different GBSSI mutants to amylose fragments and to predict the effects of mutations on enzyme activity. It was found that mutants with negative binding energy are more likely to have higher enzyme activity and amylose content. This research is helpful in the development of grains with improved functional properties.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Chemistry, Multidisciplinary
Benjamin Bailly, Anil K. Gorle, Larissa Dirr, Alpeshkumar K. Malde, Nicholas P. Farrell, Susan J. Berners-Price, Mark von Itzstein
Summary: TriplatinNC is an antiviral agent that protects cells from viral entry by forming adducts with cell-surface glycosaminoglycans, opening new directions for metalloshielding antiviral drug development.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Medicinal
Shuang Mei, Su Jiang, Yuting Wang, Han Jing, Peng Yang, Miao-Miao Niu, Jindong Li, Kai Yuan, Yan Zhang
Summary: This study identifies a dual-targeting peptide, AP-1, that effectively inhibits variants of concern (VOCs) of SARS-CoV-2 without impairing host cell viability. The findings suggest that AP-1 could be a promising broad-spectrum agent for treating emerging VOCs of SARS-CoV-2.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2024)
Article
Chemistry, Medicinal
Hyeonjun Lee, Ju Yeon Lee, Hyunsoo Jang, Hye Young Cho, Minhee Kang, Sang Hyun Bae, Suin Kim, Eunji Kim, Jaebong Jang, Jin Young Kim, Young Ho Jeon
Summary: By using liquid chromatography-tandem mass spectrometry and nuclear magnetic resonance experiments, we identified new chemical moieties that bind to the target sites of the protein of interest, allowing for reversible binding and protein degradation. This method has the potential to expand the application of PROTAC technology.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2024)
Article
Chemistry, Medicinal
Yingying Li, Xiyou Du, Xinru Kong, Yuelin Fang, Zhijing He, Dongzhu Liu, Hang Wu, Jianbo Ji, Xiaoye Yang, Lei Ye, Guangxi Zhai
Summary: This study proposes a novel nanoplatform based on the autophagy cascade to overcome the obstacles in chemo-immunotherapy. The platform combines chemotherapy and starvation therapy to initiate pro-death autophagy and enhance antigen presentation, while also remodeling the immunosuppressive tumor microenvironment. Furthermore, the study discovers a new therapeutic direction for the respiration inhibitor 3-bromopyruvic acid (3BP) in cancer treatment. Overall, this study offers an opportunity to improve antitumor efficacy and boost immune responses.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2024)
Article
Chemistry, Medicinal
Bingsi Wang, Mingxu Ma, Yusen Dai, Pengfei Yu, Liang Ye, Wenyan Wang, Chunjie Sha, Huijie Yang, Yingjie Yang, Yunjing Zhu, Lin Dong, Shujuan Wei, Linlin Wang, Jingwei Tian, Hongbo Wang
Summary: Breast cancer is a common malignant tumor in women, and drug resistance remains a clinical challenge. In this study, a novel compound, G-5b, was developed with potent antagonistic and degradation activities comparable to the current drug fulvestrant. G-5b also showed improved stability and solubility. Mechanistically, G-5b engages the proteasome pathway to degrade ER, inhibiting the ER signaling pathway and inducing apoptosis and cell cycle arrest. In animal models, G-5b exhibited superior pharmacokinetics and pharmacodynamics properties. Overall, G-5b is a promising long-acting SERD worthy of further investigation and optimization.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2024)
Article
Chemistry, Medicinal
Karoline B. Waitman, Larissa C. de Almeida, Marina C. Primi, Jorge A. E. G. Carlos, Claudia Ruiz, Thales Kronenberger, Stefan Laufer, Marcia Ines Goettert, Antti Poso, Sandra V. Vassiliades, Vinicius A. M. de Souza, Monica F. Z. J. Toledo, Neuza M. A. Hassimotto, Michael D. Cameron, Thomas D. Bannister, Leticia Costa-Lotufo, Joa o A. Machado-Neto, Mauricio T. Tavares, Roberto Parise-Filho
Summary: A series of hybrid inhibitors combining pharmacophores of known kinase inhibitors and benzohydroxamate HDAC inhibitors were synthesized and evaluated for their anticancer activity and pharmacokinetic properties. Compounds 4d-f exhibited promising cytotoxicity against hematological cells and moderate activity against solid tumor models. Compound 4d showed potent inhibition of multiple kinase targets and had stable interactions with HDAC and members of the JAK family. These compounds showed selective cytotoxicity with minimal effects on non-tumorigenic cells and favorable pharmacokinetic profiles.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2024)
Article
Chemistry, Medicinal
Michal Sulik, Diana Fontinha, Dietmar Steverding, Szymon Sobczak, Michal Antoszczak, Miguel Prudencio, Adam Huczynski
Summary: This study describes the synthesis of the first-in-class ivermectin derivatives obtained through derivatization of the C13 position, along with the unexpected rearrangement of the macrolide ring. These derivatives show potential for antiparasitic activity and are important for the development of new antiparasitic agents.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2024)
Article
Chemistry, Medicinal
Jun Liu, Qiu-Xian Chen, Wen-Fu Wu, Dong Wang, Si -Yu Zhao, Jia-Hao Li, Yi-Qun Chang, Shao-Gao Zeng, Jia-Yi Hu, Yu-Jie Li, Jia-Xin Du, Shu-Meng Jiao, Hai-Chuan Xiao, Qiang Zhang, Jun Xu, Jian-Fu Zhao, Hai -Bo Zhou, Yong-Heng Wang, Jian Zou, Ping-Hua Sun
Summary: A new anti-infective drug strategy has been discovered to attenuate virulence and modulate inflammation caused by drug-resistant Pseudomonas aeruginosa infections. Compound 5f inhibits biofilm formation, macrophage migration, and inflammatory response induced by P. aeruginosa, showing potential as a novel candidate against drug-resistant infections.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2024)
Article
Chemistry, Medicinal
Liuzeng Chen, Ke Wang, Lingyun Wang, Wei Wang, Lifan Wang, Jia Li, Xiaohan Liu, Mengya Wang, Banfeng Ruan
Summary: In this study, a series of novel anti-inflammatory compounds were designed and synthesized based on the natural product pterostilbene skeleton. Among them, compound 8 showed the highest activity and exhibited its effects through inhibition of pro-inflammatory cytokines by blocking the NF-KB/MAPK signaling pathway. Compound 8 also demonstrated a good relieving effect on acute colitis in mice and showed good safety in acute toxicity experiments.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2024)
Article
Chemistry, Medicinal
Si-Min Liang, Gui-Bin Liang, Hui-Ling Wang, Hong Jiang, Xian-Li Ma, Jian-Hua Wei, Ri-Zhen Huang, Ye Zhang
Summary: A series of novel multi-target antitumor agents were designed, synthesized, and evaluated. Some compounds exhibited significant antitumor activity and one compound showed excellent efficacy, limited toxicity, and low resistance. Further mechanism studies revealed that the compound exerted antitumor effects through multiple pathways.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2024)
