Biophysics

Article Biochemistry & Molecular Biology

Combination of QSAR, molecular docking, molecular dynamic simulation and MM-PBSA: analogues of lopinavir and favipiravir as potential drug candidates against COVID-19

Md. Oliullah Rafi, Gourab Bhattacharje, Khattab Al-Khafaji, Tugba Taskin-Tok, Md. Almujaddade Alfasane, Amit Kumar Das, Md. Anowar Khasru Parvez, Md. Shahedur Rahman

Summary: This study investigates the use of structural analogues of lopinavir and favipiravir as potential anti-viral drugs against COVID-19. The researchers found that the modified analogues showed favorable binding affinity and druggable properties when interacting with the active site residues of the main protease and RNA-dependent RNA polymerase. Molecular dynamics simulation and MMPBSA analysis confirmed the high binding affinity of one lopinavir analogue towards the main protease. This study presents a new approach to identify leads for novel anti-viral drugs against COVID-19.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)

Article Biochemistry & Molecular Biology

Structure and dynamics of membrane protein in SARS-CoV-2

Rumana Mahtarin, Shafiqul Islam, Md. Jahirul Islam, M. Obayed Ullah, Md Ackas Ali, Mohammad A. Halim

Summary: In this study, the 3D structure of the SARS-CoV-2 membrane protein was modeled using template-free modeling approaches. The trRosetta server provided the most accurate model compared to other methods. Molecular dynamics simulations and analysis were performed to study the protein's behavior in a membrane environment. The study identified interacting residues and predicted potential drug and peptide binding sites.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)

Article Biophysics

'Three-To-One' multi-functional nanocomposite-based lateral flow immunoassay for label-free and dual-readout detection of pathogenic bacteria

Leina Dou, Yuchen Bai, Minggang Liu, Shibei Shao, Huijuan Yang, Xuezhi Yu, Kai Wen, Zhanhui Wang, Jianzhong Shen, Wenbo Yu

Summary: This paper presents a new label-free and dual-readout lateral flow immunoassay (LD-LFIA) method, mediated by a multi-functional nanocomposite. The method simplifies the separation process, exhibits strong adherence and colorimetric detection signal, and improves detection accuracy through the generation of an additional catalytic signal. The results show high specificity and applicability for highly pathogenic Escherichia coli, making it a promising tool for fungal sample testing.

BIOSENSORS & BIOELECTRONICS (2022)

Article Biophysics

Non-invasive electrochemical immunosensor for sweat cortisol based on L-cys/AuNPs/MXene modified thread electrode

Thidarut Laochai, Jutiporn Yukird, Nadtinan Promphet, Jiaqian Qin, Orawon Chailapakul, Nadnudda Rodthongkum

Summary: In this study, a thread-based electrochemical immunosensor was fabricated for non-invasive detection of cortisol in sweat. The sensor demonstrated high sensitivity, wide linear range, and low detection limit. It also exhibited good reproducibility and long-term storage stability. Furthermore, by integrating the electrochemical sensor on a wristband, it can serve as a portable tool for monitoring sweat cortisol.

BIOSENSORS & BIOELECTRONICS (2022)

Article Biophysics

Pd-Fe3O4 Janus nanozyme with rational design for ultrasensitive colorimetric detection of biothiols

Wei Duan, Zhiwei Qiu, Shoufu Cao, Qi Guo, Jiankun Huang, Jinyan Xing, Xiaoqing Lu, Jingbin Zeng

Summary: In this study, an ultrasensitive colorimetric method for biothiols detection was developed based on the design of a Janus Pd-Fe3O4 nanozyme using density functional theory. The nanozyme showed enhanced peroxidase-like activity and sensitivity to biothiols due to its unique structure. The method demonstrated a detection limit of 3.1 nM and successfully differentiated biothiols levels in normal and cancer cells, showing great potential for biological and clinical analysis.

BIOSENSORS & BIOELECTRONICS (2022)

Review Biochemistry & Molecular Biology

Mitochondria, energy, and metabolism in neuronal health and disease

Diogo Trigo, Catarina Avelar, Miguel Fernandes, Juliana Sa, Odete da Cruz E. Silva

Summary: Mitochondria play important roles in cellular activities and homeostasis in the nervous system. The dynamic structure of the mitochondrial network is crucial for meeting the varying energy demands of neurons and axons. Aging and neurodegeneration are associated with abnormal neuronal metabolism, which occurs prior to neurodegenerative processes. The brain is highly sensitive to mitochondrial dysfunction due to its high energy demand. Cellular events causing oxidative stress or disruption of metabolism and mitochondrial homeostasis can trigger neuropathology. This review focuses on the bioenergetic hypothesis of neurodegenerative pathomechanisms, age-related brain hypometabolism, and its contribution to cognitive decline. It also highlights recent research on the mitochondrial network in healthy nervous system cells, its response to stress, and its involvement in novel therapeutic approaches.

FEBS LETTERS (2022)

Article Biophysics

Evaluating function in the hallux valgus foot following a 12-week minimalist footwear intervention: A pilot computational analysis

Liangliang Xiang, Qichang Mei, Alan Wang, Vickie Shim, Justin Fernandez, Yaodong Gu

Summary: This study evaluated the long-term effect of a minimalist footwear running protocol on a patient with mild/moderate hallux valgus. They used computer tomography (CT) scans and finite element (FE) models to analyze the foot shape adjustment and functional recovery. The results showed a decrease in hallux valgus severity and reduced stress on the foot bones.

JOURNAL OF BIOMECHANICS (2022)

Article Biochemistry & Molecular Biology

High efficiency of Ag0 decorated Cu2MoO4 nanoparticles for heterogeneous photocatalytic activation, bactericidal system, and detection of glucose from blood sample

Zhiming Liu, Mohammed Abdul Hadi, Dhuha Salman Aljuboory, Fattma A. Ali, Mohammed Abed Jawad, Ameen AL-Alwany, Salema K. Hadrawi, Tabark Mundher, Yassine Riadi, Ramadan Fallah Amer, Ali Fakhri

Summary: Ag-0/Cu2MoO4 nanoparticles were synthesized via chemical method and exhibited excellent photocatalytic and antibacterial properties. They also showed peroxidase-like performance for glucose detection.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY (2022)

Article Biophysics

A touch-actuated glucose sensor fully integrated with microneedle array and reverse iontophoresis for diabetes monitoring

Yanxiang Cheng, Xia Gong, Jian Yang, Guizhou Zheng, Ying Zheng, Yanjun Li, Yunsheng Xu, Gang Nie, Xi Xie, Meiwan Chen, Changqing Yi, Lelun Jiang

Summary: A touch-actuated biosensor was developed for monitoring glucose in interstitial fluid, using a combination of skin penetration and reverse iontophoresis extraction. The biosensor showed significant improvement in glucose extraction flux compared to traditional reverse iontophoresis, both in vitro and in vivo. The integration of this biosensor, a wireless electrochemical detector, and a smartphone application enabled the development of a wearable glucose monitoring system, which showed high correlation with commercially available blood glucometer results.

BIOSENSORS & BIOELECTRONICS (2022)

Article Biochemical Research Methods

Surface plasmon resonance biosensor based on graphene layer for the detection of waterborne bacteria

Malek G. Daher, Sofyan A. Taya, Ilhami Colak, Shobhit K. Patel, Melad M. Olaimat, Omar Ramahi

Summary: In this article, a highly sensitive surface plasmon resonance biosensor is proposed for rapid detection of waterborne bacteria. The sensor achieves high sensitivity in detecting Escherichia coli and Vibrio cholera bacteria, opening new opportunities in the field of microorganism detections.

JOURNAL OF BIOPHOTONICS (2022)

Article Biophysics

Aptasensing nucleocapsid protein on nanodiamond assembled gold interdigitated electrodes for impedimetric SARS-CoV-2 infectious disease assessment

Santheraleka Ramanathan, Subash C. B. Gopinath, Zool Hilmi Ismail, M. K. Md Arshad, Prabakaran Poopalan

Summary: The strategy using a 10 μm gap-sized gold interdigitated electrode (AuIDE) with silane-modified diamond has shown enhanced detection of SARS-CoV-2 nucleocapsid protein (NCP). Structural analyses confirmed the cubic crystalline nature of the chemically modified diamond, with XPS analysis showing a strong interaction of carbon element. FTIR analysis revealed major intrinsic bondings between elements, making the aptasensing platform highly recommended for early diagnosis of SARS-CoV-2 infection.

BIOSENSORS & BIOELECTRONICS (2022)

Article Biophysics

Reusable ring-like Fe3O4/Au nanozymes with enhanced peroxidase-like activities for colorimetric-SERS dual-mode sensing of biomolecules in human blood

Yi Huang, Yingqiu Gu, Xinyu Liu, Tangtang Deng, Shuang Dai, Jingfeng Qu, Guohai Yang, Lulu Qu

Summary: A novel peroxidase mimicking nanozyme was developed for the colorimetric and surface-enhanced Raman scattering (SERS) dual-mode detection of biomolecules in human serum. The nanozyme exhibited low detection limits, good accuracy and reproducibility, and enabled rapid detection of GSH and cholesterol without complicated sample pretreatment.

BIOSENSORS & BIOELECTRONICS (2022)

Article Biochemistry & Molecular Biology

In-silicoscreening of plant-derived antivirals against main protease, 3CLproand endoribonuclease, NSP15 proteins of SARS-CoV-2

Aniket Sharma, Shubham Goyal, Arvind Kumar Yadav, Pawan Kumar, Lovely Gupta

Summary: The outbreak of Novel Coronavirus or SARS-CoV-2 has led to a global pandemic. This study used an in-silico approach to search for potential anti-viral plant-derived compounds as inhibitors against SARS-CoV-2 replication proteins. The results suggest that certain compounds show potential as inhibitors of the virus. However, further in-vitro and pre-clinical experiments are needed to validate their effectiveness.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)

Article Biophysics

Gold nanoparticle based plasmonic sensing for the detection of SARS-CoV-2 nucleocapsid proteins

Kamyar Behrouzi, Liwei Lin

Summary: This article introduces a virus detection scheme based on LSPR principle with gold nanoparticles aggregation, which can provide observable results by the naked eye in 5 minutes with a LOD of 150 ng/ml for N proteins. A comprehensive numerical model is developed to identify key parameters, and the linear relationship between a defined parameter and N protein concentrations is found to be useful for quantitative detection of the virus.

BIOSENSORS & BIOELECTRONICS (2022)

Article Biophysics

MXene-based cytosensor for the detection of HER2-positive cancer cells using CoFe2O4@Ag magnetic nanohybrids conjugated to the HB5 aptamer

Fereshteh Vajhadin, Mohammad Mazloum-Ardakani, Maryamsadat Shahidi, Seyed Mohammad Moshtaghioun, Fateme Haghiralsadat, Azar Ebadi, Abbas Amini

Summary: MXenes, a new class of conductive two-dimensional materials, have shown great potential in electrochemical detection of tumor cells. By utilizing magnetic nanohybrids and MXenes for magnetic separation of HER-2 positive cells, label-free cell detection has been achieved successfully.

BIOSENSORS & BIOELECTRONICS (2022)

Article Biophysics

Molecular subtype classification of low-grade gliomas using magnetic resonance imaging-based radiomics and machine learning

Luu Ho Thanh Lam, Duyen Thi Do, Doan Thi Ngoc Diep, Dang Le Nhu Nguyet, Quang Dinh Truong, Tran Thanh Tri, Huynh Ngoc Thanh, Nguyen Quoc Khanh Le

Summary: This study proposes a model for predicting the molecular subtypes of LGG using MRI. The model combines genetic algorithms and XGBoost classifier to achieve a classification accuracy of 0.6905 on an external validation dataset for the three-subtype classification of LGGs, outperforming previous studies.

NMR IN BIOMEDICINE (2022)

Article Biochemistry & Molecular Biology

Targeting the 3CLpro and RdRp of SARS-CoV-2 with phytochemicals from medicinal plants of the Andean Region: molecular docking and molecular dynamics simulations

Francisco Mosquera-Yuqui, Nicolas Lopez-Guerra, Eduardo A. Moncayo-Palacio

Summary: The study focused on screening potential inhibitors from phytochemicals of medicinal plants in the Andean region against SARS-CoV-2, identifying hesperidin and lupinifolin as promising antiviral drug candidates.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)

Article Biochemistry & Molecular Biology

Withanolides from Withania somnifera as an immunity booster and their therapeutic options against COVID-19

Pukar Khanal, Rupesh Chikhale, Yadu Nandan Dey, Ismail Pasha, Sharad Chand, Nilambari Gurav, Muniappan Ayyanar, B. M. Patil, Shailendra Gurav

Summary: Traditionally used as an immune booster and anti-viral, Withania somnifera contains withanolides which have shown promising potential against COVID-19. Withanolide_G, Withanolide_I, and Withanolide_M from Withania somnifera exhibited the highest binding affinity with PLpro, 3CLpro, and spike protein, respectively. The findings suggest that withanolides could be effective in boosting the immune system and inhibiting COVID-19 infection.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)

Article Biochemistry & Molecular Biology

In silico screening of phytopolyphenolics for the identification of bioactive compounds as novel protease inhibitors effective against SARS-CoV-2

Mithun Rudrapal, Abdul Rashid Issahaku, Clement Agoni, Atul R. Bendale, Akhil Nagar, Mahmoud E. S. Soliman, Deepak Lokwani

Summary: This study identified 31 plant-derived polyphenolic compounds with strong binding affinity, of which 6 compounds showed significant binding affinities against SARS-CoV-2 proteases, with taxifolin and morin exhibiting the highest affinities. Molecular dynamics simulation studies indicated structural perturbations of the proteases upon binding, suggesting potential antiviral activities of these compounds against COVID-19. Further in vivo and in vitro studies are warranted to assess their efficacy for the development of potent antiviral agents.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)

Article Biophysics

Enhancing bioaccessibility and bioavailability of carotenoids using emulsion-based delivery systems

Nuntarat Boonlao, Uracha Rungsardthong Ruktanonchai, Anil Kumar Anal

Summary: Consumption of foods rich in antioxidants, vitamins, and minerals can boost the immune system to fight infections. Carotenoids, with multiple functions, face limitations in aqueous applications due to their lipophilic nature and instability, necessitating suitable delivery systems for enhanced solubility and bioavailability.

COLLOIDS AND SURFACES B-BIOINTERFACES (2022)