Article
Biochemistry & Molecular Biology
Benjamin Tam, Siddharth Sinha, Zixin Qin, San Ming Wang
Summary: The TP53 gene plays a critical role in maintaining genome stability, but many of its variants remain unclassified due to lack of evidence. This study investigated the deleteriousness of missense variants in TP53 using a novel method, showing higher specificity in classification compared to other in silico methods.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Physical
A. Herlin Shamina, V. Bena Jothy
Summary: The optimal geometries and vibration spectra of Iminodiacetic Acid Hydrochloride (IAH) have been determined using density functional theory computations. The most stable structure of IAH was found through conformational analysis. Vibrational spectra were examined using potential energy distribution (PED) to interpret IR and Raman spectra both quantitatively and qualitatively. UV-Visible and NMR spectral studies of IAH were performed using both theoretical and experimental calculations. Chemical reactivity descriptors were computed to predict the reactivity and stability of the molecule. Mapping the charge density isosurface with electrostatic potential surface (ESP) revealed molecule size, shape, electrical potential distribution, and point of chemical reactivity. ELF and LOL maps depicted topological aspects of IAH. The hyperconjugative interactions causing the NLO activity and the hyper polarizability values suggest potential electro-optical applications. Moreover, IAH was screened for pharmacological activity, and its binding location to a target protein was predicted through molecular docking studies.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Multidisciplinary Sciences
Yangmei Zhang, Qicong Chen, Yuanheng Huang, Ruiqiang Zhao, Jian Sun, Xidong Yuan, Huiming Xu, Huiyu Liu, Yaosheng Wu
Summary: The study combined proteomic and RNA sequencing methods to identify proteins and genes related to gypenoside biosynthesis; 17 CYP and 11 UGT candidate genes were found through proteomic sequencing; Additionally, 7 CYPs and 5 UGTs were identified as important for structural modification of triterpenoid saponins.
Article
Chemistry, Physical
C. Dabora Vincy, J. D. Deephlin Tarika, X. D. Divya Dexlin, A. Rathika, T. Joselin Beaula
Summary: Diaminoethane hexanedionic acid, selected for its antibacterial property, is extensively used for spectroscopic elucidations and computational aspects. Various methods have been applied to study its molecular structure, vibrational spectra assignments, nonlinear optical properties, electronic transitions, molecular reactivity, etc.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Selonou Gautier Kankinou, Muslum Yildiz, Abdulkadir Kocak
Summary: In this study, potential inhibitors for the protein kinase of Plasmodium falciparum were identified through molecular docking, similarity analysis, molecular dynamics simulations, and QSAR. Two real compounds and two hypothetical compounds were suggested as effective inhibitors against the protein kinase of Plasmodium falciparum.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
V. Gifty, V. Bena Jothy
Summary: NTA was used without purification and analyzed using density functional theory calculations. The study provided information on the molecular geometries, vibrational spectra, and docking analysis of NTA. The results showed the occurrence of charge transport within the molecule and the potential applications in electro optical fields. The antibacterial activity and drug likeness of NTA were also evaluated.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Infectious Diseases
Payal Gupta, Prasanta K. Dash, Tenkabailu Dharmanna Sanjay, Sharat Kumar Pradhan, Rohini Sreevathsa, Rhitu Rai
Summary: phlD is a novel polyketide synthase involved in the biosynthesis of phloroglucinol by condensing and cyclizing three molecules of malonyl-CoA. Phloroglucinol or DAPG is an important antibiotic produced by pseudomonads, which exhibits broad spectrum anti-bacterial and anti-fungal properties and triggers systemic resistance in plants. The cloning and analysis of the phlD gene from pseudomonads was reported, and a three-dimensional model for the PHLD protein was predicted. The study aimed at developing biopesticides for the biocontrol of rhizospheric pathogens.
Article
Integrative & Complementary Medicine
Jinming Hu, Yunyang Lu, Shuxian Zheng, Yunyuan Tian, Tianyi Li, Haifeng Tang, Zhao Yang, Yang Liu
Summary: Five new saponins, including three steroid saponins and two triterpenoid saponins, were isolated from the rhizomes of Paris polyphylla var. stenophylla. Compound 3 is a new cyclocholestanol-type steroidal saponin with a rare cholestan-ol skeleton, and compound 7 displayed inhibitory effect against glioma cell lines.
CHINESE JOURNAL OF NATURAL MEDICINES
(2023)
Article
Plant Sciences
Yulu Zhao, Yucong Ma, Jiawei Li, Bin Liu, Xiaoqing Liu, Jianheng Zhang, Min Zhang, Chunmei Wang, Liping Zhang, Wei Lv, Guojun Mu
Summary: This study analyzed the transcriptomic and metabolomic profiles of quinoa seeds and found that triterpenoid saponins are the protective substances in the outer layer of quinoa seeds, imparting bitterness and anticancer, anti-inflammatory effects. Differentially expressed genes and metabolites were identified, revealing the enriched pathways and key candidates related to triterpenoid saponin biosynthesis in quinoa.
FRONTIERS IN PLANT SCIENCE
(2022)
Review
Chemistry, Medicinal
Jie-Chun Zhou, Hui-Lin Li, Yu Zhou, Xi-Tao Li, Zhi-You Yang, Chihiro Tohda, Katsuko Komatsu, Xiu-Hong Piao, Yue-Wei Ge
Summary: The aging of the world population and increasing stress levels in life are major causes of the increased incidence of neurological disorders. Alzheimer's disease (AD) creates a huge burden and concern for individuals and society. Recent studies indicate that triterpenoid saponins (TS), representative natural product components, have promising neuroprotective activity against AD and can be used for prevention and treatment.
PHYTOTHERAPY RESEARCH
(2023)
Article
Biochemistry & Molecular Biology
Fei Li, Si-Tong Wu, Ming-Hui Qu, Yi-Xiao Wang, Chun-Liu Ma, Bai-Hong Yu, Guang-Shu Wang
Summary: Six undescribed triterpenoid saponins were isolated from Hylomecon japonica, with hylomeconoside H showing the most activity against K562 cell lines. The 50% EtOH extract exhibited moderate inhibitory activity on various human cancer cell lines.
Review
Pharmacology & Pharmacy
Mingtao Zhu, Yanping Sun, Haodong Bai, Yimeng Wang, Bingyou Yang, Qiuhong Wang, Haixue Kuang
Summary: Cancer is a serious health threat, and the search for safe and effective drugs for its treatment has become a long-term goal. Traditional Chinese herbal medicine (TCM) has shown outstanding results in the treatment of cancer, particularly with the use of saponins. However, there is still limited research on the effect of saponins on signal transduction pathways involved in cancer treatment.
FRONTIERS IN PHARMACOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Katarzyna Stepnik
Summary: The study aimed to evaluate the ability of plant triterpenoid saponins to cross the blood-brain barrier using computational and biomimetic chromatographic methods. It found that platycodin D does not cross the BBB among the four tested compounds.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Biochemistry & Molecular Biology
Chouaib Aouane, Ahmed Kabouche, Laurence Voutquenne-Nazabadioko, Charlotte Sayagh, Agathe Martinez, Abdulmagid Alabdul Magid, Zahia Kabouche
Summary: Thirteen new triterpenoid saponins called monellosides A-M were isolated from Anagallis monelli, along with ten known glycosides. Their structures were determined using spectroscopy and mass spectrometry. The saponins had a common carbohydrate chain linked to the aglycone, and a characteristic core skeleton. Comparisons with other plant species helped in reclassifying Anagallis within the Primulaceae family. These findings contribute to the knowledge of saponins in the genus Anagallis and their biological activities.
Article
Chemistry, Applied
Elaine O. R. Viana, Marilia J. da Silva, Bernadete P. da Silva, Luzineide W. Tinoco, Jose P. Parente
Summary: Chemical investigation of Albizia lebbeck fresh flowers led to the isolation of two new echinocystic acid saponins. The structures of these compounds were determined using various spectroscopic techniques and acid hydrolysis. Additionally, their permeability and interaction with biological membranes were studied.
NATURAL PRODUCT RESEARCH
(2023)
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
Abdellah El Aissouq, Oussama Chedadi, Mohammed Bouachrine, Abdelkrim Ouammou, Fouad Khalil
Summary: In this study, various computational methods were utilized to analyze a novel series of MAO-B inhibitors, including docking-based alignment, 3D-QSAR, ADMET prediction, molecular dynamics simulation, and MM_GBSA binding free energy. The 3D-QSAR models revealed the importance of steric, electrostatic, and H-bond acceptor fields on the inhibitory activity of MAO-B. Based on the 3D-QSAR model, new MAO-B inhibitors were predicted and their pharmacokinetic characteristics were evaluated using in silico ADMET prediction. The MD simulations demonstrated the stability and compactness of unsaturated ketone derivatives, and the binding free energy analysis indicated a more stable compound (T1) compared to the highest active compound in the dataset.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Plant Sciences
Nacima Lachkar, Fatima Lamchouri, Khadija Bouabid, Souad Senhaji, Mohamed Boulfia, Taoufik Akabli, Abdelouahab Zalaghi, Hamid Toufik
Summary: The study evaluated the antimitotic activity of different extracts from the aerial part of Haloxylon scoparium Pomel using Lepidium sativum phytotest. The results showed that the methanolic extract exhibited higher inhibition of Lepidium sativum germination compared to colchicine. Principal component analysis revealed a strong correlation between the chemical composition of the extracts and the results of the phytotest. Additionally, the methanolic extract and decocted of Haloxylon scoparium were found to have low toxicity.
PLANT SCIENCE TODAY
(2023)
Article
Biochemistry & Molecular Biology
Nezha Mherzi, Fatima Lamchouri, Mohamed Yassine Lakhloufi, Abdelouahab Zalaghi, Hamid Toufik
Summary: This study assessed the efficiency of biological processes in reducing leachate toxicity through tests of phytotoxicity, cytotoxicity, and heavy metals assay. The combined treatment was the most effective in reducing different metals, with abatement rates of Al (94.96%), Fe (99.23%), Pb (90.53%), Sn (90.25%), and Zn (90.43%). Raw leachate showed total phytotoxicity, but after treatment with SBR, the germination indices of tested seeds improved significantly. Cytotoxicity of leachate was also reduced after treatment, especially with SBR and combination treatment.
CHEMISTRY AND ECOLOGY
(2023)
Article
Chemistry, Physical
Esslali Soukaina, Nabil Al-Zaqri, Ismail Warad, Hamza Ichou, Koubi Yassine, Farhate Guenoun, Mohammed Bouachrine
Summary: Currently, the development of new anticancer drugs is an urgent unmet need due to the inability to permanently cure most cancers. Computational chemistry can be used to address this problem by playing a sensitive role in rational drug development and design. In this study, various in silico approaches were performed to investigate a database of 28 salicylamide compounds with dipeptide moieties as inhibitors of antiproliferative activity. The established CoMSIA/SH model demonstrated high reliability and validity, providing important information for improving the inhibitory activity and proposing new antiproliferative inhibitors.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Youness Moukhliss, Yassine Koubi, Marwa Alaqarbeh, Hafiz Muzzammel Rehman, Hamid Maghat, Abdelouahid Sbai, Mohammed Bouachrine, Tahar Lakhlifi
Summary: This study applied the 3D-QSAR method to analyze a set of isoxazole-based compounds and proposed five new drug candidates (Pr1-Pr5). The interactions between the drug candidates and the antioxidant receptor 1HD2 were studied using molecular docking. ADME analysis showed that these drug candidates are orally bioavailable with high gastrointestinal absorption and good permeability. Molecular dynamics simulation confirmed the stability of the complexes formed between the drug candidates and 1HD2. A synthesis pathway for the drug candidates was proposed using the retrosynthesis approach. This study provides valuable information on the antioxidant activity of isoxazole-based compounds.
Article
Multidisciplinary Sciences
Fatima Lamchouri, Taoufik Akabli, Souad Senhaji, Hamid Toufik
Summary: This study aimed to determine the prevalence of smoking among students and staff at the Polydisciplinary Faculty of Taza, assess their attitudes towards tobacco, and examine the determinants of tobacco use. The survey found a decrease in smoking prevalence between 2012 and 2018. Smoking rates were higher among males than females, and willingness to quit and family support were the main means of withdrawal. The findings emphasize the importance of raising awareness, conducting educational activities, and providing motivation and support for those who wish to quit smoking.
SCIENTIFIC AFRICAN
(2023)
Article
Biochemistry & Molecular Biology
Narimene Chahbaoui, Saida Khamouli, Marwa Alaqarbeh, Salah Belaidi, Leena Sinha, Samir Chtita, Mohammed Bouachrine
Summary: This study explores the potential of curcumin derivatives as pancreatic cancer therapy targets using computational approaches, and demonstrates the feasibility and effectiveness of this treatment method through modeling and experiments.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Multidisciplinary
H. Hajji, A. Sbai, H. Maghat, M. Bouachrine, T. Lakhlifi, K. Tabti
Summary: In this study, computational approaches were used to investigate the application of thiazole derivatives as biofilm inhibitors. The constructed CoMFA and CoMSIA models showed strong predictive ability, with significant Q(2), R-2, R-pred(2), and ESS values. External validation confirmed the effectiveness of the CoMSIA model in explaining the inhibitory activity against biofilms. Molecular docking and ADMET studies provided insights into the interaction mode and pharmacokinetics of the compounds. Molecular dynamics simulations and DFT analysis further enhanced the understanding of the binding stability and energy profiles of selected compounds. These findings have the potential to contribute to the discovery of new and more effective thiazole-based antibiofilm inhibitors.
PHYSICAL CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
A. Toughzaoui, Ou Chedadi, A. El Aissouq, Y. El Ouardi, M. Bouachrine, A. Ouammou
Summary: In this study, 3D-QSAR, molecular docking, and molecular dynamics (MD) simulation were used to investigate the structure-activity relationship of novel TRPV1 antagonists. The results showed a good correlation and explained the key factors affecting the biological activity. The pharmacokinetic properties of predicted compounds were analyzed using drug-likeness and ADMET prediction. MD simulation of the best-docked compounds confirmed their conformational features and stability.
PHYSICAL CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Applied
Reda El-Mernissi, Khalil El Khatabi, Ayoub Khaldan, Soukaina Bouamrane, Larbi El Mchichi, Mohammed Aziz Ajana, Tahar Lakhlifi, Mohammed Bouachrine
Summary: In this study, a series of quinoline derivatives were designed as therapeutic drugs for hepatocellular carcinoma, and a trustworthy model was obtained using the 3D-QSAR method. The results of the study showed that the hydrophobic field contributed the most to the drug activity, and three quinoline derivatives were proposed as potent inhibitors. Molecular docking and ADME evaluation demonstrated good stability and pharmacokinetic characteristics of these compounds.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
(2023)
Article
Chemistry, Applied
Marzouk Raftani, Tayeb Abram, Ahmed Azaid, Rchid Kacimi, Mohammed Naciri Bennani, Mohammed Bouachrine
Summary: In this paper, a theoretical study on four organic dyes with the structure D-pi-A based on triphenylamine was conducted. The properties of these dyes were calculated and discussed, including their ground state geometric and electronic properties, as well as optical properties. The results indicate that these dyes can be considered as favorable candidates for efficient DSSC sensitizers.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
(2023)
Article
Chemistry, Applied
Omayma Bouzekri, Sabah Elgamouz, Khalil El Khatabi, Ali Amechrouq, Mohammed Aziz Ajana, Mohammed Bouachrine, Tahar Lakhlifi, Mostafa El Idrissi, M'barek Choukrad
Summary: This study investigates the chemical composition of essential oils extracted from the seeds of six wild Moroccan Apiaceae species and evaluates their potential as Acetylcholinesterase inhibitors. The results suggest that the essential oil of C. cyminum may serve as a novel alternative source of acetylcholinesterase inhibitor.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
(2023)