Computational evaluation of quinones of
            <i>Nigella sativa</i>
            L. as potential inhibitor of dengue virus NS5 methyltransferase

Roney, Miah; Dubey, Amit; Nasir, Muhammad Hassan; Huq, Akm Moyeenul; Tufail, Aisha; Tajuddin, Saiful Nizam; Zamri, Normaiza Binti; Mohd Aluwi, Mohd Fadhlizil Fasihi

doi:10.1080/07391102.2023.2248262

Cited by 4 publications

(5 citation statements)

References 46 publications

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“…A fundamental focus of this study is the analysis of binding energy, a pivotal parameter that transcends mere energy considerations. Binding energy encapsulates electronic, thermodynamic, energetic, and adsorption‐related aspects of the studied compounds, offering a comprehensive view of their interactions and reactivity 24 . Beyond energy‐related properties, DFT takes a quantum leap into the reactivity of pharmacological complexes.…”

Section: Methodsmentioning

confidence: 99%

Thiosemicarbazone ligands based transition metal complexes: A multifaceted investigation of antituberculosis, anti‐inflammatory, antibacterial, antifungal activities, and molecular docking, density functional theory, molecular electrostatic potential, absorption, distribution, metabolism, excretion, and toxicity studies

Kumar,

Devi,

Dubey

et al. 2024

Applied Organom Chemis

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Infectious diseases have held a prominent place in the history of humanity, shaping societies, influencing medical advances, and affecting the lives of individuals on a global scale and are caused by a variety of pathogens that lead to a wide range of illnesses. Among this diverse group of ailments, tuberculosis (TB), inflammatory conditions, and various bacterial and fungal diseases stand out as major challenges that have long plagued humanity. Thus, the aim of this research is delve a significant combatting agent against TB, inflammation, bacterial and fungal deformities. To explore the above facts and to examine the therapeutic potential, the previously synthesized thiosemicarbazones (1–2) and their Co (II), Ni (II), Cu (II), Zn (II) complexes (3–10) of benzaldehydes and 4‐(4‐ethylphenyl)‐3‐thiosemicarbazide were proposed for in vitro investigation by microplate Alamar Blue, bovine serum albumin, and serial dilution methods. The compound (10) demonstrates almost double effectiveness in controlling TB dysfunction (minimum inhibitory concentration [MIC] value 0.006 ± 0.001 μmol/mL), surpassing streptomycin, whereas (6) and (9) have comparable TB inhibition efficacy to streptomycin. The compound (10) also has the highest potency for inflammation (6.75 ± 0.09 μM), bacterial (0.0066 μmol/mL), and fungal (0.0066 μmol/mL) ailments among the tested compounds with comparable inhibition abilities to their respective standard drugs. Moreover, molecular docking (targeting the PDB ID 6H53 and 1CX2 proteins), density functional theory (DFT), molecular electrostatic potential (MESP), and absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluations were performed against the highly efficient ligand (2) and its complexes (7–10) to validate the in vitro results. In this endeavor, our aim is to actively participate in the continuous initiatives aimed at fighting infectious diseases and enhancing global health and overall well‐being.

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Section: Methodsmentioning

confidence: 99%

Thiosemicarbazone ligands based transition metal complexes: A multifaceted investigation of antituberculosis, anti‐inflammatory, antibacterial, antifungal activities, and molecular docking, density functional theory, molecular electrostatic potential, absorption, distribution, metabolism, excretion, and toxicity studies

Kumar,

Devi,

Dubey

et al. 2024

Applied Organom Chemis

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“…Conversely, regions characterized by the highest electronegative potential manifest as vibrant red zones, symbolizing electron-rich domains. This approach, firmly rooted in sound scientific principles and bolstered by prior research, 69,70 constructs a detailed map of the compounds' electrostatic landscapes. It offers a nuanced perspective on how these compounds interact with their surroundings, shedding light on their electron distribution, polarity, and electrostatic attributes.…”

Section: Molecular Electrostatic Potential Analysismentioning

confidence: 99%

Unveiling the biomedical potential of thiophene‐derived Schiff base complexes: A comprehensive study of synthesis, spectral characterization, antimicrobial efficacy, antioxidant activity, and computational insights

Bhardwaj,

Dubey,

Tufail

et al. 2024

Applied Organom Chemis

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In our pursuit of designing potent bioactive compounds, we synthesized six novel tellurium (IV) complexes through the condensation of 5‐methyl‐2‐thiophene carboxaldehyde and p‐nitroaniline. These compounds underwent rigorous investigation using various analytical techniques (TGA, SEM, EDAX, and powder XRD) and spectral analyses (NMR, mass spectrometry, UV–Vis, and FTIR). Spectroscopic analysis suggested an octahedral geometry for the complexes, revealing chelation through the thiophene sulfur and azomethine nitrogen atoms. Thermal analysis indicated a three‐step degradation process, ultimately leaving behind metal oxide as the end product. We conducted in‐vitro antimicrobial screening using the broth micro‐dilution method, highlighting the significant antimicrobial and antioxidant properties of complexes 3c and 3d, as well as the potent antimicrobial activity of 3b and 3f against various bacterial strains, including Candida albicans. To further substantiate our findings, we performed advanced computational analyses, including molecular docking, pharmacophore modeling, DFT, MESP, and ADMET studies. Molecular docking validated our antimicrobial results, whereas pharmacophore models enhanced our understanding of molecular interactions with proteins, potentially identifying novel bioactive compounds. Furthermore, DFT and MESP investigations underscored the superior biological efficacy of tellurium (IV) complexes over thiophene‐derived ligands, emphasizing their potential as therapeutic agents. ADMET analysis revealed their favorable profile as precursors for drug development with minimal adverse effects. In summary, our research seamlessly integrates experimental and theoretical aspects, offering innovative insights into drug design and potential applications in pharmaceuticals. This study represents a significant milestone, paving the way for future advancements in the field of pharmaceutical science.

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“…31 The MESP technique provides valuable information about chemical hardness, chemical softness, electronegativity, and electrophilicity of the drug. 32 Absorption, distribution, metabolism, elimination, and toxicology (ADMET) predictions offer essential insights into various properties of the trimetallic nanofluids, including molar refractivity, gastrointestinal absorption, number of heavy atoms, donors, topological polar surface area, hydrogen bond acceptors, blood−brain barrier permeability, skin permeation, kinetics, and toxicity parameters. 33,34 This study focuses on developing efficient drugs based on trimetallic Au−Pt−Pd nanofluids to address pathogenic dysfunctions.…”

Section: Introductionmentioning

confidence: 99%

“…Molecular docking studies are particularly crucial in simulating and predicting whether a drug is suitable for a specific protein and how it behaves within the body, offering insights into binding energy and binding affinity between the drug and protein. − DFT calculations have become indispensable in medicinal chemistry, establishing connections between electronic and structural properties such as highest occupied molecular orbital (HOMO), lowest-unoccupied molecular orbital (LUMO), binding energy, and dipole moment . The MESP technique provides valuable information about chemical hardness, chemical softness, electronegativity, and electrophilicity of the drug . Absorption, distribution, metabolism, elimination, and toxicology (ADMET) predictions offer essential insights into various properties of the trimetallic nanofluids, including molar refractivity, gastrointestinal absorption, number of heavy atoms, donors, topological polar surface area, hydrogen bond acceptors, blood–brain barrier permeability, skin permeation, kinetics, and toxicity parameters. , …”

Section: Introductionmentioning

confidence: 99%

Synergistic Activity of Noble Trimetallic Nanofluids: Unveiling Unprecedented Antimicrobial Potential and Computational Insights

Maddheshiya,

Kumar,

Tufail

et al. 2024

ACS Appl. Bio Mater.

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Nanofluids hold significant promise in diverse applications, particularly in biomedicine, where noble trimetallic nanofluids outperformed their monometallic counterparts. The composition, morphology, and size of these nanofluids play pivotal roles in their functionality. Controlled synthesis methods have garnered attention, focusing on precise morphology, content, biocompatibility, and versatile chemistry. Understanding how reaction parameters such as time, reducing agents, stabilizers, precursor concentration, temperature, and pH affect size and shape during synthesis is crucial. Trimetallic nanofluids, with their ideal composition, size, surface structure, and synergistic properties, are gaining traction in antimicrobial applications. These nanofluids were tested against seven microorganisms, demonstrating a heightened antimicrobial efficacy. Computational analyses, including molecular docking, dynamics, density functional theory (DFT), molecular electrostatic potential (MESP) analysis, and absorption, distribution, metabolism, elimination, and toxicology studies (ADMET) provided insights into binding interactions, energy, reactivity, and safety profiles, affirming the antimicrobial potential of trimetallic nanofluids. These findings emphasize the importance of controlled synthesis and computational validation in harnessing the unique properties of trimetallic nanofluids for biomedical applications.

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Computational evaluation of quinones of Nigella sativa L. as potential inhibitor of dengue virus NS5 methyltransferase

Cited by 4 publications

References 46 publications

Unveiling the biomedical potential of thiophene‐derived Schiff base complexes: A comprehensive study of synthesis, spectral characterization, antimicrobial efficacy, antioxidant activity, and computational insights

Synergistic Activity of Noble Trimetallic Nanofluids: Unveiling Unprecedented Antimicrobial Potential and Computational Insights

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