A5067522633- Analytical Chemistry and Chromatography
- Mass Spectrometry Techniques and Applications
- Crystallography and molecular interactions
- HIV/AIDS drug development and treatment
- Influenza Virus Research Studies
- Metal complexes synthesis and properties
- Crystallization and Solubility Studies
- Microfluidic and Capillary Electrophoresis Applications
- Molecular spectroscopy and chirality
- RNA and protein synthesis mechanisms
- Iron oxide chemistry and applications
- Phytochemicals and Antioxidant Activities
- Cancer therapeutics and mechanisms
- HIV Research and Treatment
- Radioactive element chemistry and processing
- Synthesis and Biological Evaluation
- Lanthanide and Transition Metal Complexes
- Layered Double Hydroxides Synthesis and Applications
- Molecular Sensors and Ion Detection
- Biochemical Analysis and Sensing Techniques
- Mycotoxins in Agriculture and Food
- Protein purification and stability
- melanin and skin pigmentation
- Enzyme function and inhibition
- Carbohydrate Chemistry and Synthesis
Istituto di Chimica Biomolecolare
2015-2024
National Research Council
2011-2024
University of Sassari
1996-2020
Tecnologie Avanzate (Italy)
1986-1995
Diketo acids such as S-1360 (1A) and L-731,988 (2) are potent selective inhibitors of HIV-1 integrase (IN). A plethora diketo acid-containing compounds have been claimed in patent literature without disclosing much biological activities synthetic details (reviewed Neamati, N. Exp. Opin. Ther. Pat. 2002, 12, 709−724). To establish a coherent structure−activity relationship among the substituted indole nucleus bearing β-diketo acid moiety, series indole-β-diketo (4a−f 5a−e) were synthesized....
The complex formation between daclatasvir and γ-CD or heptakis(2,3,6-tri-O-methyl)-β-CD (TM-β-CD) was studied by isothermal titration calorimetry molecular modeling. Both techniques supported the predominant of a 2:1 in case although 1:1 may be formed to much lower extent as well. In TM-β-CD stoichiometry exclusively 1:1. Complex with did not require dissociation dimer, which is present solution, resulted binding constant 1.67·107 M-2. contrast, weak (K = 371 M-1) required dimer. This line...
The influenza virus PA endonuclease, which cleaves capped host pre-mRNAs to initiate synthesis of viral mRNA, is a prime target for antiviral therapy. diketo acid compound L-742,001 was previously identified as potent inhibitor the endonuclease reaction, but information on its precise binding mode or potential resistance profile limited. Computer-assisted docking into crystal structure inhibitor-free N-terminal (PA-Nter) indicated orientation distinct from that seen in recent...
Fusarium culmorum, a fungal pathogen of small grain cereals, produces 4-deoxynivalenol and its acetylated derivatives that may cause toxicoses on humans or animals consuming contaminated food feed. Natural natural-like compounds belonging to phenol hydroxylated biphenyl structural classes were tested in vitro determine their activity vegetative growth trichothecene biosynthesis by F. culmorum. Most the at 1.5 1.0 mM reduced 3-acetyl-4-deoxynivalenol production over 70% compared control,...
Abstract In the last few years, halogen bonds have been exploited in a variety of research areas both solid state and solution. Nevertheless, several factors make formation detection solution challenging. Moreover, to date, chiral molecules containing electrophilic halogens as recognition sites reported. Recently, we described first series halogen‐bond‐driven enantioseparations performed on cellulose tris(3,5‐dimethylphenylcarbamate) by high‐performance liquid chromatography. Herein...
The influenza virus RNA-dependent RNA polymerase complex (RdRp), a heterotrimeric protein responsible for viral transcription and replication, represents primary target antiviral drug development. One particularly attractive approach is interference with the endonucleolytic "cap-snatching" reaction by RdRp subunit PA, more precisely inhibiting its metal-dependent catalytic activity which resides in N-terminal part of PA (PA-Nter). Almost all inhibitors (PAIs) thus far discovered bear...
In the last decade, biological processes involving halogen bond (HaB) as a leading interaction attracted great interest. However, although bound iodine atoms are considered powerful HaB donors, few iodinated new drugs were reported so far. Recently, 4,4'-bipyridines showed interesting properties donors in solution and solid state. this paper, study on inhibition activity of seven halogenated against malignant melanoma (MM) cell proliferation is described. Explorative dose/response assays...
HIV-1 integrase (IN) is an attractive and validated target for the development of novel therapeutics against AIDS. Significant efforts have been devoted to identification IN inhibitors using various methods. In this context, through virtual screening NCI database structure-based drug design strategies, we identified several pharmacophoric fragments incorporated them on aromatic or heteroaromatic rings. addition, designed synthesized a series 5-aryl(heteroaryl)-isoxazole-3-carboxylic acids as...
The chalcogen bond (ChB) is a noncovalent interaction based on electrophilic features of regions electron charge density depletion (σ-holes) located bound atoms group VI. σ-holes sulfur and heavy (Se, Te) (donors) can interact through their positive electrostatic potential (V) with nucleophilic partners such as lone pairs, π-clouds, anions (acceptors). In the last few years, promising applications ChBs in catalysis, crystal engineering, molecular biology, supramolecular chemistry have been...
HIV-1 integrase (IN) is an attractive and validated target for the development of novel therapeutics against AIDS. In search new IN inhibitors, we designed synthesized three series bis-amide hydrazide-containing derivatives malonic acid. We performed a docking study to investigate potential interactions title compounds with essential amino acids on active site.
We report the synthesis, biological evaluation, and structural study of a series substituted heteroaryl-pyrazole carboxylic acid derivatives. These compounds have been developed as inhibitors specific isoforms carbonic anhydrase (CA), with potential prototypes new class chemotherapeutics. Both X-ray crystallography computational modeling provide insights into CA inhibition mechanism. Results indicate that this chemotype produces an indirect interference zinc ion, thus behaving differently...
Abstract Planar chiral ferrocenes are well‐known compounds that have attracted interest for application in synthesis, catalysis, material science, and medicinal chemistry several decades. In spite of the fact asymmetric synthesis procedures obtaining enantiomerically enriched available, sometimes, accessible enantiomeric excess products is unsatisfactory. such cases resolution racemic planar ferrocenes, enantioselective high‐performance liquid chromatography (HPLC) on polysaccharide‐based...
The most used approaches in structure-based drug design possess peculiar characteristics with advantages and limitations, thus the management of complementary data from various techniques is particular interest to synergistically achieve development effective enzyme inhibitors. In this Letter, we describe application experimental computational study interactions between human carbonic anhydrases sulfonamide particular, a series affinity-labeled anhydrase inhibitors containing sulfonamido...
Highly ordered chiral secondary structures as well multiple (tunable) recognition sites are the keys to success of polysaccharide carbamate-based selectors in enantioseparation science. Hydrogen bonds (HBs), dipole-dipole, and π-π interactions classically considered most frequent noncovalent underlying enantioselective with these selectors. Very recently, halogen, chalcogen π-hole were also identified working promote enantiomer distinction. On contrary, function dispersion this field was not...
A model of the trichodiene synthase (TRI5) wheat fungal pathogen and type-B trichothecene producer Fusarium culmorum was developed based on homology modelling with crystallized protein F. sporotrichioides. Eight phenolic molecules, namely ferulic acid 1, apocynin 2, propyl gallate 3, eugenol 4, Me-dehydrozingerone 5, dimer 6, magnolol 7, ellagic 8, were selected for their ability to inhibit production and/or vegetative growth in culmorum. The chemical structures phenols constructed partially...