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Haruna L Barazorda-Ccahuana

Bio: Haruna L Barazorda-Ccahuana is an academic researcher from University of Barcelona. The author has contributed to research in topics: In silico & Medicine. The author has an hindex of 4, co-authored 14 publications receiving 48 citations.

Papers
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Journal ArticleDOI
TL;DR: It is believed that conformational changes mediated by pH are essential in the aggregation of Aβ-42 oligomers.
Abstract: The aggregation of proteins in the brain is one of the main features of neurodegenerative diseases. In Alzheimer's disease, the abnormal aggregation of Aβ-42 is due to intrinsic and extrinsic factors. The latter is due to variations in the environment, such as temperature, salt concentration, and pH. We evaluated the effect of protonation/deprotonation of residues that are part of trimeric and pentameric oligomers at pH 5, pH 6, and pH 7. Molecular dynamics simulation at 200 ns in the canonical ensemble was implemented. The results have revealed that histidine, glutamic acid, and aspartic acid residues showed a protonation/deprotonation effect in oligomers. The root mean square deviation analysis was used to analyze the structural stability at different pHs. We found an increase in hydrophobicity in the side chains of the trimer, while in the pentamer, the structural instability of a compact structure at pH 5 caused the hydrophobic core to open, revealing the hydrophobic region to the environment. At this point, we believe that conformational changes mediated by pH are essential in the aggregation of Aβ-42 oligomers.

35 citations

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TL;DR: This work has incorporated vismodegib to ultradeformable liposomes in order to obtain a nano-drug delivery system via topical route, which could be useful to reduce systemic distribution -and consequently side effects- while achieving a viable epidermis-specific target where neoplastic events of BCC develop.

33 citations

Journal ArticleDOI
TL;DR: In this article, the authors applied in silico technics, such as virtual screening, molecular docking, molecular dynamics simulation, and MM/GBSA estimation, to select phytochemical candidates from Peruvian plants with antiviral potential against three therapeutical targets of SARS-CoV-2.
Abstract: (1) Background: The COVID-19 pandemic lacks treatments; for this reason, the search for potential compounds against therapeutic targets is still necessary. Bioinformatics tools have allowed the rapid in silico screening of possible new metabolite candidates from natural resources or repurposing known ones. Thus, in this work, we aimed to select phytochemical candidates from Peruvian plants with antiviral potential against three therapeutical targets of SARS-CoV-2. (2) Methods: We applied in silico technics, such as virtual screening, molecular docking, molecular dynamics simulation, and MM/GBSA estimation. (3) Results: Rutin, a compound present in Peruvian native plants, showed affinity against three targets of SARS-CoV-2. The molecular dynamics simulation demonstrated the high stability of receptor-ligand systems during the time of the simulation. Our results showed that the Mpro-Rutin system exhibited higher binding free energy than PLpro-Rutin and N-Rutin systems through MM/GBSA analysis. (4) Conclusions: Our study provides insight on natural metabolites from Peruvian plants with therapeutical potential. We found Rutin as a potential candidate with multiple pharmacological properties against SARS-CoV-2.

16 citations

Journal ArticleDOI
17 Nov 2020-Polymers
TL;DR: The effect of pH on the supramolecular structure of Helicobacter pylori urease was studied by means of molecular dynamics simulations at seven different pHs through root-mean-square deviation, radius of gyration, solvent-accessible surface area, hydrogen bonds, and salt bridges.
Abstract: The effect of pH on the supramolecular structure of Helicobacter pylori urease was studied by means of molecular dynamics simulations at seven different pHs. Appropriate urease charge distributions were calculated using a semi-grand canonical Monte Carlo (SGCMC) procedure that assigns each residue's charge state depending on the assigned individual pKa obtained by PROPKA. The effect of pH on protein stability has been analyzed through root-mean-square deviation (RMSD), radius of gyration (RG), solvent-accessible surface area (SASA), hydrogen bonds (HB) and salt bridges (SB). Urease catalyses the hydrolysis of urea in 12 active sites that are covered by mobile regions that act like flaps. The mobility of these flaps is increased at acidic pHs. However, extreme acidic conditions cause urease to have the least number of stabilizing interactions. This initiates the process of denaturalization, wherein the four (αβ)3 subunits of the global structure ((αβ)3)4 of urease start to separate.

9 citations

Journal ArticleDOI
TL;DR: This study has identified molecules from native Peruvian plants that have the potential to bind three pathologic markers of AD.
Abstract: Background: Despite research on the molecular bases of Alzheimer’s disease (AD), effective therapies against its progression are still needed. Recent studies have shown direct links between AD progression and neurovascular dysfunction, highlighting it as a potential target for new therapeutics development. In this work, we screened and evaluated the inhibitory effect of natural compounds from native Peruvian plants against tau protein, amyloid beta, and angiotensin II type 1 receptor (AT1R) pathologic AD markers. Methods: We applied in silico analysis, such as virtual screening, molecular docking, molecular dynamics simulation (MD), and MM/GBSA estimation, to identify metabolites from Peruvian plants with inhibitory properties, and compared them to nicotinamide, telmisartan, and grapeseed extract drugs in clinical trials. Results: Our results demonstrated the increased bioactivity of three plants’ metabolites against tau protein, amyloid beta, and AT1R. The MD simulations indicated the stability of the AT1R:floribundic acid, amyloid beta:rutin, and tau:brassicasterol systems. A polypharmaceutical potential was observed for rutin due to its high affinity to AT1R, amyloid beta, and tau. The metabolite floribundic acid showed bioactivity against the AT1R and tau, and the metabolite brassicasterol showed bioactivity against the amyloid beta and tau. Conclusions: This study has identified molecules from native Peruvian plants that have the potential to bind three pathologic markers of AD.

8 citations


Cited by
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Journal ArticleDOI
TL;DR: The results demonstrated that the ammonium glycyrrhizinate-loaded ultradeformable liposomes decreased the skin inflammation on the human volunteers and the resulting nanoformulations can be used as a potential topical drug delivery system for anti-inflammatory therapy.

43 citations

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TL;DR: In this article, a review of skin cancer with its subtypes is explained in nutshell, followed by compendium of specific nanotechnological tools presented, in addition to therapeutic applications of drug-loaded nano systems for skin cancer.

31 citations

Journal ArticleDOI
TL;DR: In this article , a bis(salamo) type ligand H3L was successfully self-assembled and structurally characterized by X-ray single crystal diffraction experiments, and the luminescent properties of complexes 1 and 2 were illustrated by fluorescence spectroscopy research.

29 citations

Journal ArticleDOI
TL;DR: It is essential that prescribers be able to anticipate and manage the most frequent side effects of muscle spasms, alopecia, dysgeusia, nausea, and weight loss, as well as several new agents under investigation that may have improved efficacy for resistant tumors by utilizing different mechanisms of action than the two currently approved medications.
Abstract: Basal cell carcinoma (BCC) typically presents as an indolent, locally invasive cutaneous tumor that can be managed effectively with various techniques, including surgery, topical therapies, and radiation. Advanced basal cell carcinoma represents a small proportion of cases that are not amenable to standard therapies due to lack of efficacy, high risk of recurrence, and excessive morbidity. Implication of the Sonic hedgehog (Shh) pathway in the development of BCC has led to the development of novel systemic Shh pathway inhibitors, providing patients with advanced BCCs new treatment options and improved survival. The primary target of the currently approved Shh inhibitors is through inhibition of the smoothened (SMO) protein. The efficacy of long-term treatment with SMO inhibitors can be mitigated through development of tumor resistance through multiple mechanisms. Potential directions for long-term therapy with Shh pathway inhibition may include switching or combining therapies with medications that possess different mechanisms of action.

26 citations

Journal ArticleDOI
TL;DR: Fluorine Doped Tin Oxide (FTO) electrode was fabricated with reduced Graphene Oxide for sensitive detection of Japanese encephalitis virus (JEV) non-structural 1 (NS1) protein this article.

25 citations