Article
Biochemistry & Molecular Biology
Janet Ocampo-Hernandez, Jose de Jesus Gomez-Guzman, Marisela Cruz-Ramirez, Juan Pablo F Rebolledo-Chavez, Angel Mendoza, Rafael Moreno-Esparza, Luis Ortiz-Frade
Summary: In this study, we investigated the interaction between a model complex [Cu-iota iota(Bztpen)](2+) and transport proteins, such as Bovine Serum Albumin (BSA), using electrochemical, spectroscopic and spectro-electrochemical methods. The results showed a weak interaction between the copper complex and BSA, with no adsorption of the protein on the electrode surface.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Meiyan Fan, Wei Yang, Zhiyun Peng, Yan He, Guangcheng Wang
Summary: Novel chromone-based benzohydrazide derivatives 6a-6s were synthesized and tested for their inhibitory activities against alpha-glucosidase. Compound 6i showed the highest inhibitory activity with an IC50 value of 4.51 +/- 0.09 mu M. The interaction between alpha-glucosidase and 6i was further confirmed through various studies. In vivo experiment demonstrated that 6i could suppress the rise of blood glucose levels. The cytotoxicity result indicated low toxicity of 6i.
BIOORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Meiyan Fan, Xu Zhong, Yong Huang, Zhiyun Peng, Guangcheng Wang
Summary: A series of chromone derivatives were designed, synthesized, and evaluated for their α-glucosidase inhibitory activity. Some new compounds exhibited excellent inhibitory activity with IC50 values ranging from 10.9 to 146.5 μM. Compound 6m showed the most potent inhibitory activity with an IC50 value of 10.9 μM. Further studies confirmed the structural changes of α-glucosidase upon binding with 6m and revealed the interactions between 6m and specific residues.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Anna Tanuja Safala Bodapati, Ragaiahgari Srinivas Reddy, Kandikonda Lavanya, Shravya Rao Madku, Bijaya Ketan Sahoo
Summary: The present study investigates the interaction between the new generation proton pump inhibitor dexlansoprazole (DLP) and human serum albumin (HSA). Fluorescence and UV-visible spectroscopy were used to quantify the interaction and determine parameters such as quenching constant, binding constant, and thermodynamic parameters. The results show that DLP and HSA interact with a hypochromic effect observed in absorption studies. The binding constants obtained from fluorescence studies indicate a collisional-type quenching mechanism. The study also confirms the binding of DLP in subdomain IIA of HSA through site marker competitive displacement studies and molecular docking.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Lida Momeni, Sadegh Farhadian, Behzad Shareghi
Summary: The study investigates the influence of ethylene glycol (EG) on the structure and thermal stability of trypsin. The results show that EG affects the secondary and tertiary structures of trypsin and enhances its thermal stability. The binding between EG and trypsin occurs through a static quenching process, with van der Waals and hydrogen bonds playing important roles in the binding.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biochemistry & Molecular Biology
Monika Sharma, Nabeela Farhat, Asad U. Khan, Fahim Halim Khan, Riaz Mahmood
Summary: The study demonstrates that 2,4-dibromophenol interacts with human hemoglobin, resulting in ground-state complex formation, quenching of hemoglobin fluorescence, and inhibition of its esterase activity. These findings indicate potential implications for human health.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Spectroscopy
Anchal Sharma, Harshita Rastogi, Kalyan Sundar Ghosh
Summary: The chaperone activity of human alpha A-crystallin (HAA) against aggregation of human gamma D-crystallin (HGD) was enhanced by gold nanoparticles (AuNPs), and the interactions between HAA and AuNPs were studied using fluorescence and circular dichroism spectroscopic techniques.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Spectroscopy
Hongyan Du, Shu Jie Li
Summary: This study revealed the interaction mechanism between Porphyra polysaccharide (PP) and Xanthine oxidase (XO), demonstrating that PP reversibly inhibits XO activity through hydrophobic interactions and induces changes in its secondary structure and conformation. Molecular docking further revealed that PP inserted into the hydrophobic cavity of XO, leading to the inhibition of its activity.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Multidisciplinary
Julian Full, Santosh P. Panchal, Julian Gotz, Ana-Maria Krause, Agnieszka Nowak-Krol
Summary: Helically chiral compounds with one and two boron atoms were synthesized using a modular approach, showing exceptional configurational stability and fluorescence properties. The compounds are proposed as primary structures of extended helices, with potential applications in materials science.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Jin Wang, Shiwei Sun, Ke Zhao, Hailin Shi, Jiahe Fan, Hui Wang, Yang Liu, Xiaohong Liu, Wei Wang
Summary: Purpurogallin was found to strongly inhibit xanthine oxidase activity through multiple mechanisms, including interaction driven by hydrogen bonds and van der Waals forces, leading to conformational changes in the enzyme.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Zahra Asemi-Esfahani, Behzad Shareghi, Sadegh Farhadian, Lida Momeni
Summary: The study investigated the binding reaction between Naphthol Yellow S and lysozyme using spectroscopic methods, revealing static quenching as the main quenching process. Thermodynamic and binding parameters were determined from fluorescence information, with kinetic analyses showing a cessation of lysozyme activity at 0.21 mM of the ligand. Molecular docking analysis identified the exact binding position of NYS in lysozyme, highlighting the importance of hydrogen-bonding and van der Waals contributions. Molecular dynamics simulation assessed the stability of the lysozyme-NYS complex, with potential applications in various industries and sciences.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Mohd Muddassir, Abdullah Alarifi, Arif Khan, Mohd Afzal
Summary: This study investigated the binding of a newly synthesized Schiff base with human serum albumin using various biophysical techniques, showing static quenching phenomenon. The binding between the ligand and HSA was found to be spontaneous with hydrogen bonding and hydrophobic interactions, leading to conformational changes in HSA. Molecular modeling revealed that the ligand interacted with polar and apolar residues of HSA predominantly through hydrophobic and hydrogen bonding interactions at site I (subdomain IIA).
Article
Chemistry, Organic
Riko Ataka, Yuki Kawamoto, Hitoshi Tamiaki
Summary: The chlorophyll-a derivative, methyl pyropheophorbide-a, can undergo regioselective alkylation at the nitrogen atom in its chlorin p-system. The resulting products show different optical properties and fluorescence behaviors depending on the alkyl size and stereochemistry at the chiral N22-position.
Article
Biochemistry & Molecular Biology
Fahad M. Almutairi, Mohammad Rehan Ajmal, Mohammad Khursheed Siddiqi, Adel I. Alalawy, Rizwan Hasan Khan
Summary: Loratadine, an important anti-allergic drug, was found to bind with human serum alpha 1-acid glycoprotein (AG) and induce ordered structures in the protein. Hydrogen bonding and hydrophobic interactions were identified as the main bonding forces between AG-loratadine through molecular docking results.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
Jose L. Neira, Ana Camara-Artigas, Jose Gines Hernandez-Cifre, Maria Grazia Ortore
Summary: The research focused on the conformational characterization of Bacillus subtilis HPrK/P, revealing that the protein exhibited high conformational stability at pH 7.0, strong pH sensitivity, and denaturation through an oligomeric intermediate in guanidinium hydrochloride denaturation.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Biochemistry & Molecular Biology
Atashi Panda, Siddhant Karhadkar, Bidisha Acharya, Anwesha Banerjee, Soumya De, Swagata Dasgupta
Summary: The ribonucleolytic activity of Ang was inhibited by polyphenol-capped gold nanoparticles (GTP-AuNPs) containing green tea polyphenols ECG and EGCG, showing a hundred fold stronger binding compared to bare polyphenols. The mode of inhibition changed from noncompetitive to competitive with GTP-AuNPs, in agreement with the fluorescence quenching studies. The increased inhibition potency of GTP-AuNPs in angiogenesis could lead to the development of anti-angiogenic compounds.
Article
Materials Science, Multidisciplinary
Prasun Chowdhury, Sultana Parveen, Raibat Sarker, Swagata Dasgupta
Summary: Thin films made from protein sources, such as discarded cataract eye lenses, were prepared using sorbitol as a plasticizer. Cross-linking of polypeptide chains with 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide (EDC) and NHS was used to improve mechanical properties and reduce solubility. The optimization of cross-linker concentration and duration of cross-linking was crucial to balance the flexibility and solubility of the films.
EMERGENT MATERIALS
(2022)
Article
Chemistry, Analytical
Anchal Sharma, Sharat Sarmah, Atanu Singha Roy, Kalyan Sundar Ghosh
Summary: Interactions between bovine gamma-globulin (BGG) and borohydride-capped silver nanoparticles (BAgNPs) were studied using dynamic light scattering and spectroscopic techniques. The results showed that regardless of the coating on the silver nanoparticles, they formed complexes with the protein. Changing the capping agent from citrate to borohydride weakened the binding of nanoparticles with the protein.
Article
Chemistry, Multidisciplinary
Pooja Ghosh, Sudipta Bag, Sultana Parveen, Elavarasan Subramani, Koel Chaudhury, Swagata Dasgupta
Summary: Nanoencapsulation is a promising approach for delivering poorly aqueous soluble compounds. In this study, HSA-based and PLGA-based nanoparticles were prepared to deliver the morin-Cu(II) complex. The nanoparticles showed controlled release, antioxidant activity, antibacterial activity, and anticancer activity, making them potential delivery systems for the morin-Cu(II) complex.
Article
Biochemistry & Molecular Biology
Pampa Mondal, Swagata Dasgupta, Tanmaya Pathak
Summary: Molecular docking studies showed that N-1,4-disubstituted-1,2,3-triazole tethered carboxymethylated thymidine and uridine can potentially bind to the P1, B1, and P2 subsites of ribonuclease A. The findings from this study, combined with previous experimental observations, were used to guide the design of a range of 1,4-disubstituted 1, 2, 3-triazole tethered carboxymethylated pyrimidine nucleosides.
BIOORGANIC & MEDICINAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Anna Tanuja Safala Bodapati, Bijaya Ketan Sahoo, Srinivas Reddy Ragaiahgari, Lavanya Kandikonda, Shravya Rao Madku
Summary: Drugs generally exert their pharmacological activity by binding with intracellular targets, and this study focuses on the interaction between DLP and DNA. Using various biophysical methods, it was found that DLP interacts with ct-DNA in a groove binding mode, which was supported by experimental evidence and molecular docking studies.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2022)
Article
Biochemistry & Molecular Biology
Shravya Rao Madku, Bijaya Ketan Sahoo, K. Lavanya, Ragaiahgari Srinivas Reddy, Anna Tanuja Safala Bodapati
Summary: The binding nature of posaconazole, a triazole antifungal drug, with calf-thymus DNA was investigated using spectroscopic techniques and molecular docking studies. A binding constant of the order of 103 M-1 was observed, indicating a strong interaction between posaconazole and calf-thymus DNA. The experimental results suggested that posaconazole binds within the minor groove of calf-thymus DNA, which was further confirmed by molecular docking studies.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Chemistry, Multidisciplinary
Krishna Halder, Piyashi Sengupta, Sreshtha Chaki, Rahul Saha, Swagata Dasgupta
Summary: The importance of protein-nanoparticle (NP) conjugates in biomedical applications has grown exponentially in recent years. The formation of a protein corona on NPs with human serum albumin (HSA) has been extensively studied due to its abundant presence in blood serum and easy adsorption onto NP surfaces. Understanding the behavior of NPs in physiological media and the resulting changes in biological responses is crucial. This study analyzed the formation of HSA protein corona on gold nanorods (AuNRs) through various spectroscopic studies and investigated the effects of protein concentration on protein-NP interactions. By utilizing imaging techniques and spectroscopic analysis, the researchers identified structural changes and interactions between HSA and AuNRs, providing valuable insights for potential biological applications.
Article
Chemistry, Multidisciplinary
Shivani Sharma, Adithyan Chayawan, Adithyan Jayaraman, Joy Debnath, Kalyan Sundar Ghosh
Summary: A simple colorimetric probe NPA with quick response and high selectivity towards Al3+ was synthesized. The probe showed a notable color change from bright yellow to colorless in the presence of Al3+ in CH3CN-H2O (1 : 1, v/v) at physiological pH range. The stoichiometry of NPA-Al3+ complex was confirmed as 1 : 1 using Job's plot and mass spectrometry. The probe can be used for on-site detection of Al3+ without spectroscopic instrument and can be reused several times. It can also be used for the development of molecular logic gate for Al3+ detection.
Article
Biochemistry & Molecular Biology
K. Lavanya, Jagadeesan Saranya, Anna Tanuja Safala Bodapati, Ragaiahgari Srinivas Reddy, Shravya Rao Madku, Bijaya Ketan Sahoo
Summary: The interaction between dicoumarol (DIC) and calf-thymus DNA (ct-DNA) was studied using various biophysical techniques and docking studies. Spectroscopic studies showed a binding constant of 10(3) to 10(4) M-1. Thermodynamic studies revealed the entropy-driven process of interaction. Marker displacement studies confirmed the groove-binding nature of DIC in DNA. Molecular docking studies suggested the position of DIC within the minor groove of ct-DNA. This research provides valuable insights into the pharmacodynamics and pharmacokinetics of dicoumarol analogs and related molecules.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
Anna Tanuja Safala Bodapati, Ragaiahgari Srinivas Reddy, Kandikonda Lavanya, Shravya Rao Madku, Bijaya Ketan Sahoo
Summary: The present study investigates the interaction between the new generation proton pump inhibitor dexlansoprazole (DLP) and human serum albumin (HSA). Fluorescence and UV-visible spectroscopy were used to quantify the interaction and determine parameters such as quenching constant, binding constant, and thermodynamic parameters. The results show that DLP and HSA interact with a hypochromic effect observed in absorption studies. The binding constants obtained from fluorescence studies indicate a collisional-type quenching mechanism. The study also confirms the binding of DLP in subdomain IIA of HSA through site marker competitive displacement studies and molecular docking.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Biochemistry & Molecular Biology
K. Lavanya, Pratap Veeresh Babu, Anna Tanuja Safala Bodapati, Ragaiahgari Srinivas Reddy, Shravya Rao Madku, Bijaya Ketan Sahoo
Summary: This study explored the binding mode of 3,3'-Carbonylbis(7-diethylamino coumarin) (CDC) with DNA and investigated its antioxidant activity. The results showed that CDC exhibited comparable antioxidant activity to standard ascorbic acid and could form a complex with DNA. The binding mode of CDC with DNA was found to be groove binding. Molecular docking studies further confirmed these findings.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Biochemical Research Methods
Bijaya Ketan Sahoo, Vani Madhuri Velavalapalli
Summary: Molecular interactions and controlled expression of enzymatic activities are essential for cellular functions. This study investigates the interaction between curcumin (CCM) and ribonuclease A (RNase A), and suggests that CCM may inhibit the enzymatic activity of RNase A. The findings provide insights into the mechanism of this interaction and its potential implications.
JOURNAL OF FLUORESCENCE
(2023)
Article
Chemistry, Organic
Jesse Lingam, Bijaya Ketan Sahoo, Bala Divya Mallavarapu, Reddymasu Sreenivasulu
Summary: A series of new compounds were designed and synthesized, and their anticancer activity was evaluated. One of the compounds showed significant activity and molecular docking studies suggested its potential binding to tubulin. These results provide important information for the development of anticancer therapies.
SYNTHETIC COMMUNICATIONS
(2023)
Article
Materials Science, Biomaterials
Apoorva Singh, Pooja Ghosh, Suranjana Mukherjee, Atul Kumar Ojha, Anita Hansda, Priyanka Choudhury, Subhash Halder, Sunita Sharma, Gayatri Mukherjee, Swagata Dasgupta, Koel Chaudhury
Summary: Endometriosis is a debilitating gynecological disorder in women that can be diagnosed definitively through laparoscopy. Current treatments involve hormonal therapy and pain medication, but they often come with undesirable side effects. This study explores the use of metallo-curcumin complexes (MCCs) to improve the stability, specificity, and pharmacological properties of curcumin as an anti-endometriotic agent. The results show that copper-curcumin and nickel-curcumin complexes have superior therapeutic efficacy.
JOURNAL OF MATERIALS CHEMISTRY B
(2022)
Article
Biochemistry & Molecular Biology
Michael Ramek, Jasmina Sabolovic
Summary: This paper investigates the geometries, energy landscapes, and magnetic parameters of copper(II) amino acid compounds using density functional theory calculations. The results show that certain conformers with histaminate-like and glycine-like modes have low Gibbs free energies and high metal-binding affinities. The predicted conformations reproduce the experimental electron paramagnetic resonance parameters.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Wei Tian, Wen Zhong, Zengyan Yang, Ling Chen, Shijie Lin, Yanping Li, Yuxing Wang, Peilin Yang, Xing Long
Summary: A series of novel dibutyltin complexes based on salen-like ligands were synthesized and characterized. Complex S03 showed excellent in vitro anticancer activity and induced cancer cell death through multiple mechanisms. This study reveals new mechanisms of organotin complexes and provides new insights into the development of organotin metal complexes as anticancer drugs.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Natalie C. Korkola, Martin J. Stillman
Summary: Many proteins require a metal cofactor for their function, and these metals play a role in protein folding. The study found that the metallation rates of different metal binding pathways are influenced by pH, with the less cooperative pathway being more affected by low pH conditions. Specific mixtures of structures are formed in the initial steps of metallation, and unfolding the disordered apo-MT structure hinders the formation of these preliminary structures. The compact conformation of the native apo-MT allows for rapid formation of metal-thiolate structures with high affinity, providing protection from oxidation.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Boxuan Yang, Xitong Song, Binju Wang
Summary: The diiron active site plays a crucial role in catalytic transformations in both biological and chemical systems. Recent advancements in the field include the synthesis of biomimetic diiron catalysts inspired by the active structure of soluble methane monooxygenase (sMMO), which have been successfully applied to the dehydrogenation of indolines.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Christina N. Banti, Angeliki A. Piperoudi, Catherine P. Raptopoulou, Vassilis Psycharis, Constantinos M. Athanassopoulos, Sotiris K. Hadjikakou
Summary: Two copper(I) polymorphs with mitochondria-targeting properties were successfully prepared via metal ion conjugation. These compounds showed promising activities in DNA binding, enzyme inhibition, and cancer cell inhibition. The molecular mechanisms of action were investigated.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2024)
