4.0 Article

Molecular interactions of indomethacin and amino acids: Computational approach

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Computer Science, Information Systems

DeepM6ASeq-EL: prediction of human N6-methyladenosine (m6A) sites with LSTM and ensemble learning

Juntao Chen et al.

Summary: N6-methyladenosine (m(6)A) is a prevalent methylation modification that is related to common diseases such as cancer, tumors, and obesity. Accurate prediction of m(6)A methylation sites in RNA sequences has become a critical issue in bioinformatics. Researchers developed an m(6)A site predictor called DeepM6ASeq-EL, which integrates LSTM and CNN classifiers with the strategy of hard voting. However, its accuracy in m(6)A site prediction is lower compared to the state-of-the-art method WHISTLE.

FRONTIERS OF COMPUTER SCIENCE (2022)

Article Biochemical Research Methods

MK-FSVM-SVDD: A Multiple Kernel-based Fuzzy SVM Model for Predicting DNA-binding Proteins via Support Vector Data Description

Yi Zou et al.

Summary: The proposed Multiple Kernel-based Fuzzy SVM Model with Support Vector Data Description (MK-FSVM-SVDD) showed promising results in predicting DNA-binding proteins, with higher efficiency compared to other methods. This demonstrates the potential of this approach for DBP identification.

CURRENT BIOINFORMATICS (2021)

Article Pharmacology & Pharmacy

Discovery of thiosemicarbazone derivatives as effective New Delhi metallo-beta-lactamase-1 (NDM-1) inhibitors against NDM-1 producing clinical isolates

Bing Zhao et al.

Summary: New Delhi metallo-beta-lactamase-1 (NDM-1) poses a threat to public health as it can hydrolyze nearly all beta-lactam antibiotics. In this study, thiosemicarbazone derivatives were evaluated for their potential to treat NDM-1 positive superbugs, with compounds 19bg and 19bh showing promising activity. Molecular docking suggested these compounds may inhibit NDM-1 in an allosteric pocket, potentially offering new treatment options for NDM-1 producing strains.

ACTA PHARMACEUTICA SINICA B (2021)

Review Pharmacology & Pharmacy

A Comprehensive Review on Fused Heterocyclic as DNA Intercalators: Promising Anticancer Agents

Vikas Sharma et al.

Summary: This review summarizes small organic molecules that bind to DNA through intercalation and cleaving to exert anti-tumor activity, with a focus on the structure-activity relationships, cytotoxicity data, binding data and future perspectives of medicinal compounds. The advancement in spectroscopic techniques studying DNA interactions provides valuable insights into structure-activity relationships. The introduction of fused heterocyclic agents with DNA interacting features from a medicinal standpoint is discussed in detail in this comprehensive review.

CURRENT PHARMACEUTICAL DESIGN (2021)

Article Chemistry, Physical

Pegylated azelaic acid: Synthesis, tyrosinase inhibitory activity, antibacterial activity and cytotoxic studies

Zhijie Wang et al.

Summary: Pegylated azelaic acid monoester (PEG-AzA) shows effectiveness in treating acne and hyperpigmentation disorders with low cytotoxicity and hemolysis. Additionally, PEG-AzA exhibits similar inhibitory effect on tyrosinase activity and antibacterial activity as azelaic acid.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Food Science & Technology

Effect of ultrasonic intensity on structure and properties of wheat starch-monoglyceride complex and its influence on quality of norther-style Chinese steamed bread

Miaomiao Shi et al.

Summary: The study investigated the impact of ultrasonic intensity on wheat starch-monoglyceride complex (WSG) and its effects on steamed bread quality. Results showed changes in crystal type and absorption peaks of starch with monoglycerides, the formation of WSG complex, and an increase in resistant starch content. Addition of WSG negatively affected specific volume and springiness of steamed bread but increased spread ratio, hardness, and chewiness, with best results observed at 375 W. Excessive WSG addition was found to be detrimental to steamed bread quality, with flour blends containing 5-10% WSG producing steamed bread comparable to control flour.

LWT-FOOD SCIENCE AND TECHNOLOGY (2021)

Article Engineering, Chemical

Inverse CO2/C2H2 separation in a pillared-layer framework featuring a chlorine-modified channel by quadrupole-moment sieving

Xiu-Yuan Li et al.

Summary: By embedding Cl atoms in MOF, a highly CO2-selective ultramicroporous MOF was constructed for successful inverse CO2/C2H2 separation. Computational studies revealed that the unique pore environment decorated with Cl atoms matches the quadrupole moment of CO2, leading to CO2 recognition mechanism.

SEPARATION AND PURIFICATION TECHNOLOGY (2021)

Article Spectroscopy

Terahertz spectroscopic characterizations and DFT calculations of indomethacin cocrystals with nicotinamide and saccharin

Li Xu et al.

Summary: Co-crystallization is an effective strategy to improve drug properties, but the thermodynamic backgrounds, particularly lattice vibrations, are not fully understood. In this study, terahertz spectroscopy was used to characterize indomethacin cocrystals formed with nicotinamide and saccharin. DFT calculations with constrained unit cell showed better agreement with experimental results, and the thermodynamic contributions from lattice vibrations to cocrystal formations were evaluated, revealing the importance of vibrational energy in the formation process.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2021)

Review Biochemistry & Molecular Biology

Amino Acids as the Potential Co-Former for Co-Crystal Development: A Review

Ilma Nugrahani et al.

Summary: Amino acids are safe potential co-formers in co-crystals, showing promising advantages in improving the physicochemical properties of drugs and enhancing pharmaceutical performance.

MOLECULES (2021)

Article Medicine, Research & Experimental

A nano-predator of pathological MDMX construct by clearable supramolecular gold(I)-thiol-peptide complexes achieves safe and potent anti-tumor activity

Siqi Yan et al.

Summary: This study designed a peptide-based molecular glue to target the tumor-driving protein MDMX for degradation, restoring the anti-cancer function of p53 and p73. The nanoengineered complex exhibited potent anti-cancer activities in animal models and maintained a favorable safety profile, bridging the gap between peptides and PROTACs for potential development in disease treatment.

THERANOSTICS (2021)

Article Chemistry, Multidisciplinary

Crystalline supramolecular organic frameworks via hydrogen-bonding between nucleobases

Miguel Martin-Arroyo et al.

Summary: This paper presents a crystalline supramolecular framework formed by hydrogen bonding interactions between covalently fused monomers equipped with two guanine-cytosine nucleobase pairs.

CHEMICAL COMMUNICATIONS (2021)

Article Biochemistry & Molecular Biology

Frequency and hydrogen bonding of nucleobase homopairs in small molecule crystals

Malgorzata Katarzyna Cabaj et al.

NUCLEIC ACIDS RESEARCH (2020)

Article Chemistry, Multidisciplinary

Cytidine derivatives as inhibitors of methyltransferase enzyme

Parnia Abyar Ghamsari et al.

EURASIAN CHEMICAL COMMUNICATIONS (2020)

Article Chemistry, Multidisciplinary

Absorbing behavior of hydrogen sulfide on ethylenediamine during sour gas sweetening

Mahdieh Nezamabadi et al.

EURASIAN CHEMICAL COMMUNICATIONS (2020)

Article Chemistry, Multidisciplinary

Molecular dynamics simulation of natural gas sweetening by monoethanolamine

Nima Novin et al.

EURASIAN CHEMICAL COMMUNICATIONS (2020)

Review Chemistry, Multidisciplinary

Co-crystal synthesis: fact, fancy, and great expectations

C. A. Gunawardana et al.

CHEMICAL COMMUNICATIONS (2018)

Article Clinical Neurology

The Pharmacology of Indomethacin

Sylvia Lucas

HEADACHE (2016)

Article Chemistry, Physical

DFT explorations of quadrupole coupling constants for planar 5-fluorouracil pairs

Mahmoud Mirzaei et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2016)

Article Physics, Condensed Matter

Covalent addition of chitosan to graphene sheets: Density functional theory explorations of quadrupole coupling constants

Ali Mokhtari et al.

SUPERLATTICES AND MICROSTRUCTURES (2015)

Article Chemistry, Multidisciplinary

A computational NQR study on the hydrogen-bonded lattice of cytosine-5-acetic acid

Mahmoud Mirzaei et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Chemistry, Multidisciplinary

Indomethacin-saccharin cocrystal:: Design, synthesis and preliminary pharmaceutical characterization

Srinivas Basavoju et al.

PHARMACEUTICAL RESEARCH (2008)

Review Chemistry, Multidisciplinary

Molecular interactions of nucleic acid bases. A review of quantum-chemical studies

J Sponer et al.

COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS (2003)