1.
Elucidation of 7,8-dihydroxy flavone in complexing with the oxidative stress-inducing enzymes, its impact on radical quenching and DNA damage: an in silico and in vitro approach.
Mir, IH, Anilkumar, AS, Guha, S, Mohanty, AK, Suresh Kumar, M, Sujatha, V, Ramesh, T, Thirunavukkarasu, C
Journal of biomolecular structure & dynamics. 2024;(8):4048-4063
Abstract
Oxidative stress (OS) has been attributed to the progression of various disorders, including cancer, diabetes, and cardiovascular diseases. Several antioxidant compounds and free radical quenchers have been shown to mitigate oxidative stress. However, large-scale randomized controlled trials of such compounds on chronic disease aversion have yielded paradoxical and disappointing results due to the constrained cognizance of their oxidative mechanisms and therapeutic targets. The current study sought to identify the potential therapeutic targets of 7,8-Dihydroxyflavone (7,8-DHF) by analyzing its interactions with the enzymes implicated in oxidative stress and also to explore its radicle quenching potential and prophylactic impact on the H2O2-induced DNA damage. Through the in silco approach, we investigated the antioxidant potential of 7,8-DHF by evaluating its interactions with the human oxidative stress-inducing enzymes such as myeloperoxidase (MPO), NADPH oxidase (NOX), nitric oxide synthase (NOS), and xanthine oxidase (XO) and a comparative analysis of those interactions with known antioxidants (Ascorbic acid, Melatonin, Tocopherol) used as controls. The best-scoring complex was adopted for the simulation analysis in investigating protein-ligand conformational dynamics. The in vitro radicle quenching potential was evaluated by performing a spectrum of antioxidant assays, and radical quenching was observed in a dose-dependent fashion with IC50 values of < 60 µM/mL. Further, we probed its anti-hemolytic potential and prophylactic impact in avian erythrocytes subjected to H2O2-induced hemolysis and DNA damage by implementing hemolysis and comet assays. The protective effect was more pronounced at higher concentrations of the drug.Communicated by Ramaswamy H. Sarma.
2.
In silico screening and covalent binding of phytochemicals of Ocimum sanctum against SARS-CoV-2 (COVID 19) main protease.
Mohapatra, PK, Chopdar, KS, Dash, GC, Mohanty, AK, Raval, MK
Journal of biomolecular structure & dynamics. 2023;(2):435-444
Abstract
Coronavirus disease (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has compelled the scientific community to search for an effective drug that can cure or a vaccine that can prevent the disease. Alternatively, symptomatic treatment and traditional immunity boosters are prescribed. Holy Tulsi (Ocimum sanctum) has been known as an ancient remedy for cure of common cold and respiratory ailment. Several reports have come on virtual screening of phytochemicals including those of Tulsi against various enzymes of the virus. We undertook in silico analysis of the ethanol extracted phytochemicals of Tulsi as inhibitors of SARS-CoV-2 (2019-nCoV) main protease with an approach to look into the possibility of covalent ligand binding with the catalytic residue Cys145, which makes the report unique. The results suggest that the flavonoids and polyphenolic compounds of Tulsi, have potential to covalently bind to the catalytic residue Cys145 of main protease and irreversibly inhibit the viral enzyme. Luteolin-7-O-glucuronide is specially considered for its optimum properties, namely, low toxicity (LD50 5000 mg/kg body weight), high drug-likeness score (0.71), the active site binding free energy (ΔGbind) -19.19 kcal/mol by GBSA method and covalent binding energy -24.23 kcal/mol. Further experimental validations are required to establish the theoretical findings.Communicated by Ramaswamy H. Sarma.
3.
A Review on Current Status of Biochar Uses in Agriculture.
Allohverdi, T, Mohanty, AK, Roy, P, Misra, M
Molecules (Basel, Switzerland). 2021;(18)
Abstract
In a time when climate change increases desertification and drought globally, novel and effective solutions are required in order to continue food production for the world's increasing population. Synthetic fertilizers have been long used to improve the productivity of agricultural soils, part of which leaches into the environment and emits greenhouse gasses (GHG). Some fundamental challenges within agricultural practices include the improvement of water retention and microbiota in soils, as well as boosting the efficiency of fertilizers. Biochar is a nutrient rich material produced from biomass, gaining attention for soil amendment purposes, improving crop yields as well as for carbon sequestration. This study summarizes the potential benefits of biochar applications, placing emphasis on its application in the agricultural sector. It seems biochar used for soil amendment improves nutrient density of soils, water holding capacity, reduces fertilizer requirements, enhances soil microbiota, and increases crop yields. Additionally, biochar usage has many environmental benefits, economic benefits, and a potential role to play in carbon credit systems. Biochar (also known as biocarbon) may hold the answer to these fundamental requirements.
4.
Curcumin-encapsulated MePEG/PCL diblock copolymeric micelles: a novel controlled delivery vehicle for cancer therapy.
Mohanty, C, Acharya, S, Mohanty, AK, Dilnawaz, F, Sahoo, SK
Nanomedicine (London, England). 2010;(3):433-49
Abstract
AIM: To develop a suitable formulation of curcumin-encapsulated methoxy poly(ethylene glycol) (MePEG)/poly-epsilon-caprolactone (PCL) diblock copolymeric micelle by varying the copolymer ratio, for achieving small sized micelles with high encapsulation of curcumin. To evaluate the micelle's aqueous solubility and stability, efficiency of cellular uptake, cell cytotoxicity and ability to induce apoptosis on pancreatic cell lines. METHOD Amphiphilic diblock copolymers (composed of MePEG and PCL) were used in various ratios for the preparation of curcumin-encapsulated micelles using a modified dialysis method. Physicochemical characterization of the formulation included size and surface charge measurement, transmission electron microscopy characterization, spectroscopic analysis, stability and in vitro release kinetics studies. The anticancer efficacy of the curcumin-encapsulated micelle formulation was compared with unmodified curcumin in terms of cellular uptake, cell cytotoxicity and apoptosis of pancreatic cell lines MIA PaCa-2 and PANC-1. RESULTS Physiochemical characterization of the formulations revealed that curcumin was efficiently encapsulated in all formulation of MePEG/PCL micelles; however, a 40:60 MePEG:PCL ratio micelle was chosen for experimental studies owing to its high encapsulation (approximately 60%) with size (approximately 110 nm) and negative zeta potential (approximately -16 mV). Curcumin-encapsulated micelles increased the bioavailability of curcumin due to enhanced uptake (2.95 times more compared with unmodified) with comparative cytotoxic activity (by induction of apoptosis) compared with unmodified curcumin at equimolar concentrations. IC(50) values for unmodified curcumin and curcumin micelles were found to be 24.75 microM and 22.8 microM for PANC-1 and 14.96 microM and 13.85 microM for MIA PaCa-2, respectively. Together the results clearly indicate the promise of a micellar system for efficient solubilization, stabilization and controlled delivery of the hydrophobic drug curcumin for cancer therapy.