A5054019461- Biochemical and Molecular Research
- Cannabis and Cannabinoid Research
- Computational Drug Discovery Methods
- Monoclonal and Polyclonal Antibodies Research
- Protein Structure and Dynamics
- Enzyme Structure and Function
- Click Chemistry and Applications
- Synthesis and biological activity
- vaccines and immunoinformatics approaches
- Colorectal Cancer Treatments and Studies
- Virology and Viral Diseases
- Bacteriophages and microbial interactions
- Receptor Mechanisms and Signaling
- Mosquito-borne diseases and control
- Pancreatic function and diabetes
- SARS-CoV-2 and COVID-19 Research
- Pharmacological Receptor Mechanisms and Effects
- Antimicrobial Resistance in Staphylococcus
- Chemical Synthesis and Analysis
- GABA and Rice Research
- Synthesis and Biological Evaluation
- Simulation Techniques and Applications
- Invertebrate Immune Response Mechanisms
- Mesoporous Materials and Catalysis
- Pharmacological Effects of Natural Compounds
Åbo Akademi University
2016-2025
Biomed Research Institute
2023
Heidelberg Institute for Theoretical Studies
2010-2022
University of Modena and Reggio Emilia
2010-2022
Aboca (Italy)
2022
University of Verona
2022
Excel Life Sciences (India)
2022
Gdańsk Medical University
2022
Forschungszentrum Jülich
2019
University of Lahore
2017
Molecular dynamics (MD) simulations have become increasingly useful in the modern drug development process. In this review, we give a broad overview of current application possibilities MD discovery and pharmaceutical development. Starting from target validation step process, several examples how studies can important insights into function identified targets such as sirtuins, RAS proteins, or intrinsically disordered proteins. The role antibody design is also reviewed. lead optimization...
The metal-nucleic acid nanocomposites, first termed frameworks (MNFs) in this work, show extraordinary potential as functional nanomaterials. However, thus far, realized MNFs face limitations including harsh synthesis conditions, instability, and non-targeting. Herein, we discover that longer oligonucleotides can enhance the efficiency stability of by increasing oligonucleotide folding entanglement probabilities during reaction. Besides, provide upgraded metal ions binding facilitating to...
Abstract Given the three‐dimensional structure of a protein, how can one find sites where other molecules might bind to it? Do these have properties necessary for high affinity binding? Is this protein suitable target drug design? Here, we discuss recent developments in computational methods address and related questions. Geometric identify pockets on surfaces been developed over many years but, with new algorithms, their performance is still improving. Simulation show promise accounting...
Abstract The recent outbreak of Zika virus (ZIKV) infection in Brazil has developed to a global health concern due its likely association with birth defects (primary microcephaly) and neurological complications. Consequently, there is an urgent need develop vaccine prevent or medicine treat the infection. In this study, immunoinformatics approach was employed predict antigenic epitopes viral proteins aid development peptide against ZIKV. Both linear conformational B-cell as well cytotoxic...
The SARS-CoV-2 was confirmed to cause the global pandemic of coronavirus disease 2019 (COVID-19). 3-chymotrypsin-like protease (3CLpro), an essential enzyme for viral replication, is a valid target combat SARS-CoV and MERS-CoV. In this work, we present structure-based study identify potential covalent inhibitors containing variety chemical warheads. targeted Asinex Focused Covalent (AFCL) library screened based on different reaction types were identified. addition, FDA-approved find...
Human thymidylate synthase is a homodimeric enzyme that plays key role in DNA synthesis and target for several clinically important anticancer drugs bind to its active site. We have designed peptides specifically dimer interface. Here we show through X-ray diffraction, spectroscopic, kinetic, calorimetric evidence the do indeed at interface of dimeric protein stabilize di-inactive form. The "LR" peptide binds previously unknown binding site shows undescribed mechanism allosteric inhibition...
Abstract Zeta potential is an essential surface parameter in the characterization of nanoparticles, determined at interface loosely bound ions (diffuse layer) nanoparticle and free solution. The ionic concentration pH solution are known to, by definition, influence composition diffuse layer zeta accordingly. Thus, to fix solution's for valid measurements, buffers frequently used. However, issue that remains largely neglected could also additionally alter electrokinetic properties...
Human papillomavirus (HPV) induced cervical cancer is the second most common cause of death, after breast cancer, in females. Three prophylactic vaccines by Merck Sharp & Dohme (MSD) and GlaxoSmithKline (GSK) have been confirmed to prevent high-risk HPV strains but these shown be effective only girls who not exposed previously. The constitutively expressed oncoproteins E6 E7 are usually used as target antigens for therapeutic vaccines. These early (E) proteins involved, example, maintaining...
A novel comparison model of the human cannabinoid CB1 receptor has been constructed using bovine rhodopsin X-ray structure as a template. The was subjected to 500-ps molecular dynamics simulation, and thereafter new conformers were produced in simulated annealing procedure. Using an automated docking procedure, well-known cannabimimetic ligands docked into six different conformers, which one chosen for detailed study receptor−ligand interactions. results confirm, example, importance lysine...
The endocannabinoid system consists of two cannabinoid receptors (CB1 and CB2), endogenous ligands (endocannabinoids), the enzymes involved in metabolism endocannabinoids, including fatty acid amide hydrolase (FAAH) monoglyceride lipase (MGL). In present study, virtual screening MGL inhibitors was performed by utilizing a comparative model human enzyme. All hit molecules were tested for their potential inhibitory activity, but no compounds found capable inhibiting MGL-like enzymatic activity...
Tumorigenesis in humans is a multistep progression that imitates genetic changes leading to cell transformation and malignancy. Oncogenic kinases play central role cancer progression, rendering them putative targets for the design of anti-cancer drugs. The presented work aims identify potential multi-target inhibitors oncogenic receptor tyrosine (RTKs) serine/threonine (STKs). For this, chemoinformatics structure-based virtual screening approaches were combined with an vitro validation lead...
This multidisciplinary study seeks to determine the nature and structure of informal markets for counterfeit medicines, co-factors underpinning demand supply Western allopathic medicines (WAM), traditional alternative (TAM), potential institutional responses in Ghana.This is based on an interpretive research approach. It deploys a synthesis longitudinal ethnographic fieldwork, with multiple repeated visits observations, analysis documents, interviews, focus group discussions.The identifies...
To identify novel selective CB2 lead compounds, a comparative model of the receptor was constructed using high-resolution bovine rhodopsin X-ray structure as template. The utilized both in building database queries and filtering hit compounds by docking scoring method. In G-protein activation assays, 1-isoquinolyl[3-(trifluoromethyl)phenyl]methanone (40, NRB 04079) found to act agonist at human receptor.
Sterol 14α‐demethylase (cytochrome P450 family 51 (CYP51)) is an essential enzyme occurring in all biological kingdoms. In eukaryotes, it located the membrane of endoplasmic reticulum. Selective inhibitors trypanosomal CYP51s that do not affect human CYP51 have been discovered vitro and found to cure acute chronic mouse Chagas disease without severe side effects vivo . Crystal structures indicate may be more rigid than most CYPs, has proposed this property facilitate antiparasitic drug...
The recent expiration of several blockbuster pharmaceutical patents offers new opportunities for generic drug production in Africa. Moreover, 2015 marked a critical juncture; transition from the Millennium Development Goals to Sustainable Goals. implications African economies area and global health outcomes are vast given potential increase access medicines neglected diseases other emerging crises. This issue-based article analyses extent which coeval variables governance macro-economic...
With expanding recent outbreaks and a lack of treatment options, the Zika virus (ZIKV) poses severe health concern. The availability ZIKV NS2B-NS3 co-crystallized structures paved way for rational drug discovery. A computer-aided structure-based approach was used to screen diverse library compounds against protease. top hits were selected based on various binding free energy calculations followed by per-residue decomposition analysis. then evaluated their biological potential with protease...