Article
Chemistry, Medicinal
Somaia S. Abd El-Karim, Manal M. Anwar, Nesreen S. Ahmed, Yasmin M. Syam, Samia A. Elseginy, Hanan F. Aly, Eman A. Younis, Wagdy K. B. Khalil, Kawkab A. Ahmed, Faten F. Mohammed, Maha Rizk
Summary: A series of novel benzofuran-based compounds were synthesized and investigated as acetylcholinesterase inhibitors. Compound 7c showed promising inhibitory activity and antioxidant activity, making it a potential candidate for the treatment of Alzheimer's disease.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2023)
Review
Chemistry, Multidisciplinary
Vesna Rastija, Karolina Vrandecic, Jasenka Cosic, Gabriella Kanizai Saric, Ivana Majic, Maja Karnas
Summary: Coumarins are secondary metabolites widely found in plants, bacteria, fungi, and sponges, with diverse structures and pharmacological activities. They have potential applications in various fields such as antioxidant, antibacterial, antifungal, anti-HIV, anti-tuberculosis, and anti-cancer. However, there is limited research on their practical use in agriculture and their effects on beneficial soil organisms.
APPLIED SCIENCES-BASEL
(2023)
Article
Chemistry, Medicinal
Leonardo Brunetti, Rosalba Leuci, Antonio Carrieri, Marco Catto, Sara Occhineri, Giuseppe Vinci, Lucia Gambacorta, Hanna Baltrukevich, Silvia Chaves, Antonio Laghezza, Cosimo Damiano Altomare, Paolo Tortorella, M. Amelia Santos, Fulvio Loiodice, Luca Piemontese
Summary: Alzheimer's disease is a widespread age-related pathology that is caused in part by cholinergic deficit. This study aimed to develop new multifunctional compounds by targeting multiple enzymes. The results showed that some compounds exhibited interesting profiles as multi-target agents, with one compound displaying stronger inhibition activity than an approved drug.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Khodayar Gholivand, Fahimeh Mohammadpanah, Rouhollah Yaghoubi, Maryam Rahimzadeh Dashtaki, Mahsa Pooyan, Hamidreza Rahmani, Zahra Roshanian, Mahboobeh Sharifi, Ali Asghar EbrahimiValmoozi, Roohollah Roohzadeh
Summary: This study designed and characterized a series of novel insecticides with low human toxicity using experimental and computational methods. In vitro and in vivo experiments demonstrated the selective inhibition of insect AChE by specific compounds. Docking and QSAR results revealed the key factors influencing the insecticidal activity of the compounds.
MOLECULAR DIVERSITY
(2022)
Article
Chemistry, Multidisciplinary
Hassan Nour, Md Amiruddin Hashmi, Salah Belaidi, Abdelkbir Errougui, Mhammed El Kouali, Mohammed Talbi, Samir Chtita
Summary: Cholinesterase inhibitors show promise in symptomatic treatment of Alzheimer's disease. A quantitative structure activity relationship (QSAR) model was developed to relate the anti-acetylcholinesterase activity of Liquiritigenin derivatives to their molecular descriptors. The model demonstrated high predictive power and identified specific molecular features governing the activity. New derivatives were designed based on these findings, and further analysis through molecular docking and dynamics supported their potential as anti-Alzheimer drug candidates.
Article
Chemistry, Multidisciplinary
Enfale Zerroug, Salah Belaidi, Samir Chtita
Summary: The study utilized cheminformatics tools and artificial neural networks to explore new therapeutic drug molecules for Alzheimer's disease. A quantitative structure-activity relationship model was established for AChE inhibitors, leading to the discovery of novel anti-AChE candidates with improved activity through virtual screening and docking simulation. These compounds exhibited strong binding affinity to the AChE enzyme active site with optimal conformations, showing promise for potential therapeutic use.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2021)
Article
Biochemistry & Molecular Biology
Yassir Boulaamane, Pallavi Kandpal, Anshuman Chandra, Mohammed Reda Britel, Amal Maurady
Summary: Coumarins are important in medicinal chemistry and have various pharmacological properties. Through virtual screening, ten coumarin derivatives with dual-target inhibitory activity were identified.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Khalil El Khatabi, Reda El-Mernissi, Ilham Aanouz, Mohammed Aziz Ajana, Tahar Lakhlifi, Abbas Khan, Dong-Qing Wei, Mohammed Bouachrine
Summary: The study conducted a 3D-QSAR study on a series of N-benzylpyrrolidine derivatives to design highly active acetylcholinesterase inhibitors, and validated the stability through molecular docking and MD simulations. The research provides important structural insights for identifying novel acetylcholinesterase inhibitors and other promising strategies in drug discovery.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Biochemistry & Molecular Biology
Aman Thakur, Bhanu Sharma, Arun Parashar, Vivek Sharma, Ajay Kumar, Vineet Mehta
Summary: This study developed a reliable and efficient 2D-QSAR model and predicted amentoflavone as the most promising herbal molecule for inhibiting human AChE enzyme within the CNS, which could be beneficial for the management of AD.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Multidisciplinary
Hassan Nour, Oussama Abchir, Salah Belaidi, Samir Chtita
Summary: In this study, a quantitative structure-activity relationship study was conducted on a series of benzene-based carbamate derivatives. The built model showed good predictive capability and applicability, and the newly designed compounds exhibited promising binding affinities.
STRUCTURAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Sawssen Souiei, Jalloul Bouajila, Ilyes Saidi, Mansour Znati, Hichem Ben Jannet, Fatima El Garah
Summary: A series of halogenated 3-hydroxyflavones and their conjugates with trifluoroacetylated amino acids were synthesized and characterized. Their ability to inhibit the acetylcholinesterase enzyme and their anti-proliferative effect against three cancer cell lines were evaluated. Most of the conjugates showed promising cytotoxic activities, and compounds 8f and 9a exhibited the best cytotoxic activity. The derivatives 9c and 9b exhibited the highest anti-acetylcholinesterase activity.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Medicinal
Amena Ali, Abuzer Ali, Mohamed Jawed Ahsan
Summary: BTK inhibitors play a crucial role in cell development and proliferation, being potential agents against B-cell malignancies and autoimmune diseases. This study focused on developing novel BTK inhibitors through pharmacophore hypothesis, 3D QSAR, virtual screening, docking, and ADME analysis. The pharmacophore study identified 20 hypotheses, with the DPRRR_1 hypothesis showing promising features. QSAR study provided a strong model, and screening yielded potent compounds with good docking scores.
LETTERS IN DRUG DESIGN & DISCOVERY
(2021)
Article
Chemistry, Physical
Meriem Khedraoui, Hassan Nour, Imane Yamari, Oussama Abchir, Abdelkbir Errougui, Samir Chtita
Summary: A series of molecules derived from 7-prenyloxy-2,3-dihydroflavanone and 5-hydroxy-7-prenyloxy-2,3-dihy-dro-flavanone were studied for their inhibitory activity against AChE enzyme using structure-activity investigations. Multiple linear regression was used to obtain a predictive model, which was validated internally and externally. Molecular docking and molecular dynamics simulations were performed to predict the affinity and stability of newly designed inhibitors.
CHEMICAL PHYSICS IMPACT
(2023)
Article
Pharmacology & Pharmacy
Yanyu Wang, Yanping Zhao, Chaochun Wei, Nana Tian, Hong Yan
Summary: The study proposed a four-dimensional quantitative structure-activity relationship (4D-QSAR) molecular model for flavonoid derivatives as acetylcholinesterase (AChE) inhibitors. The model showed a good predictive ability based on data analysis of 52 compounds and their biological activities, with promising results for the research and development of new AChE inhibitors.
BIOLOGICAL & PHARMACEUTICAL BULLETIN
(2021)
Article
Chemistry, Medicinal
Susana P. Gaudencio, Florbela Pereira
Summary: Biofouling is the undesirable growth of micro- and macro-organisms on artificial water-immersed surfaces, which presents a significant challenge in various industries. This study explores a computer-aided drug design (CADD) approach to predict the antifouling activities of marine natural products (MNPs). The study builds quantitative structure-activity relationship (QSAR) classification models and performs virtual screening and molecular docking experiments to identify promising marine drug-like leads as antifouling agents.
Article
Biochemistry & Molecular Biology
Khodayar Gholivand, Zahra Roshanian, Maryam Rahimzadeh Dashtaki, Zahra Hosseini, Ali Asghar Ebrahimi Valmoozi, Mahboobeh Sharifi, Fahimeh Mohammadpanah, Maryam Rajabi, Mohammad Ghadamyari, Sedigheh Farshadian, Reza Hasan Sajedi, Khosro Khajeh, Neda Akbari
Summary: In this study, new N-acetyl phosphoramidate compounds were synthesized and characterized for potential biological applications, including antibacterial and insecticidal activities. Kinetic inhibition parameters for AChE and BChE were measured, along with hydrophobic parameters, and the inhibitory potency was influenced by electronic parameters versus structural descriptors. The research demonstrated that certain compounds showed promise in inhibiting enzyme activity and had potential insecticidal effects.
MOLECULAR DIVERSITY
(2022)
Article
Biochemistry & Molecular Biology
Khodayar Gholivand, Fahimeh Mohammadpanah, Rouhollah Yaghoubi, Maryam Rahimzadeh Dashtaki, Mahsa Pooyan, Hamidreza Rahmani, Zahra Roshanian, Mahboobeh Sharifi, Ali Asghar EbrahimiValmoozi, Roohollah Roohzadeh
Summary: This study designed and characterized a series of novel insecticides with low human toxicity using experimental and computational methods. In vitro and in vivo experiments demonstrated the selective inhibition of insect AChE by specific compounds. Docking and QSAR results revealed the key factors influencing the insecticidal activity of the compounds.
MOLECULAR DIVERSITY
(2022)
Article
Biochemical Research Methods
Ahmad Mani-Varnosfaderani, Antao Gao, Katie R. Poch, Silvia M. Caceres, Jerry A. Nick, Jane E. Hill
Summary: Pulmonary infections caused by mycobacteria are a significant health concern, and diagnosing these infections is a challenge. Previous studies have shown the potential of volatile molecules in exhaled breath samples for detecting active pulmonary tuberculosis infection. In this study, the ability to detect the disease status of pulmonary nontuberculosis mycobacteria (PNTM) in the breath of cystic fibrosis patients was demonstrated. A set of 17 volatile molecules were identified that could discriminate between active NTM disease, indolent patients, and those who have never cultured an NTM.
JOURNAL OF BREATH RESEARCH
(2022)
Article
Biochemistry & Molecular Biology
Khodayar Gholivand, Mohammad Faraghi, Mahsa Pooyan, Leila Sarmadi Babaee, Rahime Eshaghi Malekshah, Foroogh Pirastehfar, Mohammad Vahabirad
Summary: Two novel phosphoramides were synthesized and functionalized on graphene oxide, which showed enhanced inhibitory effect on cancer cells. Molecular docking studies confirmed the binding of these compounds to DNA polymerase II alpha.
CURRENT MEDICINAL CHEMISTRY
(2023)
Article
Chemistry, Applied
Khodayar Gholivand, Mohammad Faraghi, Rahime Eshagi Malekshah, Mohammadreza Jafari, Ali Reza Akbarzadeh, Reza Latifi, Farzaneh Fadaei-Tirani, Nasrin Fallah, Kaveh Farshadfar
Summary: Two novel well-defined Cu(I) complexes of a Schiff base ligand were synthesized and characterized. The catalytic activity of these complexes in azide-alkyne click reaction (AAC) was studied, and the computational results showed that catalyst C2 exhibited higher reactivity than catalyst C1. The results provide insights into the structure and catalytic performance of the synthesized complexes.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Khodayar Gholivand, Mohammad Faraghi, Meysam Mirzaei-Saatlo, Farideh Badalkhani-Khamseh, Ghazaleh Salimi, Azam Barzegari
Summary: Three new phosphoramide derivatives were synthesized and characterized. The inhibition effectiveness of the compounds in mild steel corrosion was investigated and shown to be acceptable. Theoretical calculations and simulations supported the experimental results, providing insights into the adsorption behavior and stability of the inhibitors.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biotechnology & Applied Microbiology
Khodayar Gholivand, Azam Barzegari, Mostafa Yousefian, Rahime Eshaghi Malekshah, Mohammad Faraghi
Summary: A novel phosphoramide (L) and corresponding phosphoramide-functionalized graphene oxide (GO-L) were synthesized and characterized. The cytotoxic effect of L and GO-L against the MCF-7 cell line was assessed, and it was found that GO-L exhibited improved antitumor effect with a minimum inhibitory concentration of 23.11 μg/mL. The synthesized compounds also showed antimicrobial activity against gram-positive and gram-negative bacteria. Quantum calculations and molecular docking assays provided additional information on the electronic properties and binding affinities of the compounds.
BIOCATALYSIS AND AGRICULTURAL BIOTECHNOLOGY
(2023)
Article
Chemistry, Inorganic & Nuclear
Mahsa Pooyan, Zahra Shariatinia, Fahimeh Mohammadpanah, Khodayar Gholivand, Peter C. Junk, Zhifang Guo, Mohammad Satari, Vahid Noroozi Charandabi
Summary: In this study, the synthesis and biological properties of Pd(II) complexes were investigated using theoretical and experimental methods. The complexes showed high cytotoxicity and DNA binding ability, with [PdCl(DPPB-HBH)]Cl exhibiting the highest activity. Molecular docking and quantum chemistry calculations were used to analyze the structure-activity relationship and understand the reactivity differences.
INORGANICA CHIMICA ACTA
(2023)
Article
Biochemistry & Molecular Biology
Khodayar Gholivand, Mohammad Faraghi, Nasrin Fallah, Mohammad Vahabirad, Rahime Eshaghi Malekshah, Fatemeh Salimi, Maedeh Pournasir-roudbaneh
Summary: Two novel phosphoramides containing 2-Amino-1,4-naphthaquinone, O,O-diethyl (2-naphthaleneyl-1,4-dione)phosphoramidothioate (NPT) and N,N & PRIME;- bis(2-naphthaleneyl-1,4-dione) phenylphosphonic diamide (NPA) were synthesized and characterized. The synthesized compounds exhibited anticancer activities against SK-BR-3 breast cancer cells with NPA showing better inhibitory effect compared to NPT. Additionally, the compounds showed antibacterial activity against Staphylococcus aureus and Escherichia coli.
PROCESS BIOCHEMISTRY
(2023)
Article
Automation & Control Systems
Niloofar Rahmani, Ahmad Mani-Varnosfaderani
Summary: This study used excitation-emission fluorescence spectroscopy and sparse chemometric methods to classify and detect adulteration of grape seed oil (GSO). The results showed that this method can be a reliable tool for quality control and adulteration detection of oil samples in the food industry and commerce.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2023)
Article
Chemistry, Multidisciplinary
Khodayar Gholivand, Marzie Sabaghian, Azam Babaei, Rahime Eshaghi Malekshah, Sanam Sadeghi-Mohammadi, Hossein Naderi-Manesh
Summary: Graphene oxide (GO) nanocomposites, such as GO-Co3O4 and phytic acid (PA)-modified GO-Co3O4 (GO-Co3O4-PA), have been successfully synthesized and studied for their antiproliferative properties. The nanocomposites showed excellent water dispersibility, cell permeability, and high mobility of charge carriers. GO-Co3O4-PA demonstrated significant cytotoxicity towards breast cancer cells, making it a promising candidate for breast cancer therapy.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Applied
Khodayar Gholivand, Azam Barzegari, Hadi Mazruee Kashani, Nasrin Fallah
Summary: Two novel phosphoramide corrosion inhibitors were synthesized and identified. Experimental results showed that both inhibitors effectively inhibited the corrosion of mild steel in acidic solution. The calculated molecular properties were in good agreement with the experimental data.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Khodayar Gholivand, Mahnaz Mohammadpour, Hossein Derakhshankhah, Hadi Samadian, Faranak Aghaz, Rahime Eshaghi Malekshah, Soheil Rahmatabadi
Summary: This research explores the potential of composite hydrogels filled with cross-linked chitosan as wound dressings. The hydrogels show porous, biodegradable, and mechanically stable properties, as well as cytocompatibility and antibacterial effects. These hydrogels have the potential to be antibiotic-free antibacterial dressings for wound healing.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Chemistry, Physical
Khodayar Gholivand, Leila Sarmadi-Babaee, Mohammad Faraghi, Farideh Badalkhani-Khamseh, Nasrin Fallah
Summary: In this study, two new phosphoramides (MAPP and PMAP) were investigated as corrosion inhibitors for carbon steel. The results showed that PMAP exhibited stronger anti-corrosion properties and had a more stable adsorption energy, making it an effective corrosion inhibitor for carbon steel.
CHEMICAL PHYSICS IMPACT
(2022)
Article
Chemistry, Multidisciplinary
Khodayar Gholivand, Mohammad Faraghi, Samaneh K. Tizhoush, Sara Ahmadi, Mostafa Yousefian, Fahimeh Mohammadpanah, S. Mark Roe
Summary: Two new Ag(i) complexes were synthesized and fully characterized. One of the complexes showed stronger antibacterial and anticancer activity. The crystal structure and intermolecular interactions of the complexes were studied, and the mechanism of cell death induced by the complexes was evaluated through apoptosis and other experiments.
NEW JOURNAL OF CHEMISTRY
(2022)