Investigation of antituberculosis, antimicrobial, anti-inflammatory efficacies of newly synthesized transition metal(II) complexes of hydrazone ligands: structural elucidation and theoretical studies

Scientific Reports, Journal Year: 2023, Volume and Issue: 13(1)

Published: Sept. 23, 2023

Tuberculosis disease is a serious threat to humans and spreading quickly worldwide, therefore, find potent drug, the synthesis of hydrazone ligands endowed Co(II), Ni(II), Cu(II), Zn(II) metal complexes were carried out well characterized by numerous spectral analytical techniques. The octahedral geometry was confirmed analysis. Further, in vitro antituberculosis efficacy compounds (1-10) revealed that (6), (9), (10) have highest potency control TB malformation with 0.0028 ± 0.0013-0.0063 0.0013 µmol/mL MIC value while complex (0.0028 µmol/mL) has nearly four time suppress comparison streptomycin (0.0107 0.0011 µmol/mL). antimicrobial anti-inflammatory evaluations more active lowest (0.0057-0.0114 IC50 (7.14 0.05 µM) values, correspondingly which are comparable their respective standard drugs. Furthermore, theoretical studies such as molecular docking, DFT, MESP ADMET employed authenticate HL2 ligand (2) its (7-10) zinc(II) might be utilized novel drug candidate for tuberculosis dysfunctions. So, present research gives new insight vivo investigation compounds.

Language: Английский

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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

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(3)

Published: Jan. 14, 2024

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

Language: Английский

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Inspecting the anti‐tuberculosis, antimicrobial, and anti‐inflammatory efficiency of newly synthesized Co (II), Ni (II), Cu (II) and Zn (II) complexes of hydrazone ligands: Characterization and computational studies

Applied Organometallic Chemistry, Journal Year: 2023, Volume and Issue: 37(12)

Published: Oct. 25, 2023

In the current research, we have reported synthesis of eight new Co (II), Ni Cu (II) and Zn metal complexes from aldehyde derivatives 3,5‐dichlorobenzohydrazide‐based hydrazone ligands (HL 1 HL 2 ) in an effort to identify a combating agent for infectious ailments. Further, numerous physical spectral studies were carried out characterize compounds analysis indicates octahedral geometry around central ions complexes. The anti‐tuberculosis (TB) activity that ( 3 – 10 are highly active TB ailment complex has double efficacy control dysfunction with MIC value (0.006 ± 0.001 μmol/mL) comparison streptomycin (0.010 while 6 ), 8 9 comparably (0.013 0.001–0.014 0.002 μmol/mL MIC) inhibit malformation. antimicrobial investigation affirmed zinc higher microbial ailments 0.0064–0.0129 value. anti‐inflammatory also revealed inflammation comparable IC 50 (7.58 0.02 μM) diclofenac sodium hinder diseases. Furthermore, computational techniques such as molecular docking, density functional theory, electrostatic potential absorption, distribution, metabolism, excretion toxicity conducted against ligand its 7 which advocates biological was increased on complexation potency behave effective infection inhibitor without any toxic effects. Hence, present research gives insight vivo investigation.

Language: Английский

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Exploring the antimalarial and antioxidant efficacy of transition metal(II) chelates of thiosemicarbazone ligands: spectral investigations, molecular docking, DFT, MESP and ADMET

BioMetals, Journal Year: 2023, Volume and Issue: 37(1), P. 247 - 265

Published: Nov. 8, 2023

Language: Английский

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Investigation of anti‐inflammatory and antimicrobial activities of hydrazone‐based diorganotin (IV) complexes: Synthesis, spectroscopic characterization, and computational studies

Applied Organometallic Chemistry, Journal Year: 2023, Volume and Issue: 38(2)

Published: Dec. 6, 2023

In the search of novel and effective anti‐infectious agents, new hydrazone ligands (1–4) their diorganotin (IV) complexes (5–20) were synthesized by condensing piperonylic hydrazide with salicylaldehyde derivatives, which have been further characterized numerous physical spectral techniques [ 1 H, 13 C, 119 Sn] NMR, mass spectroscopy, UV–Vis, IR ) . These ascertained dibasic tridentate coupling through phenolic, enolic oxygens, imine nitrogen, demonstrating pentacoordinated stereochemistry complexes. The thermal stability up to 160°C was TGA studies whereas low conductance signified compounds non‐electrolytic nature. Further, antimicrobial activity evaluated against four bacterial two fungal strains serial dilution assay, demonstrated that metal ( 10, 11, 12 comparable MIC values (0.0085–0.0098 μmol/ml) ciprofloxacin excellent biological responses in comparison fluconazole. phenyl complex [Ph 2 SnL ] found be most active agent lowest value (0.0085 μmol/ml). also screened for vitro anti‐inflammatory BSA denaturation assay has reported as potent 7.62 IC 50 value, is diclofenac sodium. biologically 9–12 ligand [H L theoretically analyzed computational investigations support results. molecular docking analysis performed on site C. albicans (PDB ID: 5V5Z) E. coli 1HNJ) assess binding interactions energy. DFT MESP (2, 9–12) revealed reactive areas, geometry, Mulliken atomic charges, electronegativity, etc. 2, ). ADMET profile showed toxicity level drug‐likeness properties, showing potential operate viable antagonists.

Language: Английский

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A multi-targeted computational drug discovery approach for repurposing tetracyclines against monkeypox virus

Scientific Reports, Journal Year: 2023, Volume and Issue: 13(1)

Published: Sept. 4, 2023

Monkeypox viral infection is an emerging threat and a major concern for the human population. The lack of drug molecules to treat this disease may worsen problem. Identifying potential targets can significantly improve process developing potent treating monkeypox. proteins responsible replication are attractive targets. inhibitors from known that target these be key finding cure In work, two proteins, DNA-dependent RNA polymerase (DdRp) core cysteine proteinase, were considered as Sixteen antibiotic drugs tetracycline class screened against both through high-throughput virtual screening. These have ability inhibit bacterial protein synthesis, which makes antibiotics prominent candidate repurposing. Based on screening result obtained DdRp, top compounds, namely Tigecycline Eravacycline with docking scores - 8.88 7.87 kcal/mol, respectively, selected further analysis. Omadacycline minocycline, 10.60 7.51 compounds after proteinase library. along reference GTP DdRp tecovirimat used form protein-ligand complexes, followed by their evaluation 300 ns molecular dynamic simulation. MM/GBSA binding free energy calculation principal components analysis complexes also conducted understanding stability affinity respective proteins. Overall, study demonstrates repurposing tetracycline-derived therapeutic solution monkeypox infection.

Language: Английский

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A Review of the Molecular Understanding of the Mpox Virus (MPXV): Genomics, Immune Evasion, and Therapeutic Targets

Zoonotic Diseases, Journal Year: 2025, Volume and Issue: 5(1), P. 3 - 3

Published: Jan. 16, 2025

The Mpox virus (MPXV), a zoonotic pathogen from the Orthopoxvirus genus, has emerged as significant global public health concern, especially after unprecedented outbreak in 2022. This review synthesizes MPXV’s molecular features, focusing on its genomic structure, replication mechanisms, immune evasion strategies, and implications for diagnostics therapeutics. study examines virus’s organization utilizing recent peer-reviewed literature, highlighting essential genes like OPG027 D1L, which contribute to host adaptation, increased transmissibility, evasion. Advances diagnostics, including real-time PCR genome sequencing, are reviewed, emphasizing their critical role monitoring control. However, challenges persist, such diagnostic limitations resource-constrained settings lack of targeted vaccines antivirals. discusses new antiviral candidates, confirmed through computational vitro techniques, identifying thymidine kinase VP39 key therapeutic targets. Emphasizing need surveillance track adaptive evolution, results show that particular mutations, D1L genes, increase transmissibility MPXV. These revelations highlight urgent necessity better catered towards addressing present constraints developing focused treatments reduce effect virus. emphasizes how these underscore combined plans handle changing MPXV epidemiology properly.

Language: Английский

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Synergistic exploration of antimicrobial potency, cytotoxicity, and molecular mechanisms: A tripartite investigation integrating in vitro, in vivo, and in silico approaches for pyrimidine‐based metal (II) complexes

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(7)

Published: May 15, 2024

We synthesized and characterized bioactive metal (II) complexes from a pyrimidine‐based Schiff base ligand, 4‐[2‐(4‐chlorobenzylidene) hydrazinyl]‐7H‐pyrrolo[2,3‐d]pyrimidine. Through thorough elemental analysis various physicochemical techniques, we both the ligand its Zn(II), Cd(II), Hg(II) complexes. Coordination of metallic ion was established via nitrogen atoms ligand's pyrrolo pyrimidine rings, yielding tetrahedral type [M(PPHpCB) 2 ]. These are identified as non‐electrolytes due to their low molar conductance. Furthermore, investigated coordination behavior (HPPHpCB) with ions through comprehensive spectroscopic analysis. 1 H NMR spectral data showed bonding between HPPHpCB ions, while UV spectra confirmed intra‐ligand ligand‐to‐metal charge transfer transitions, indicating atoms. The determination geometry for diamagnetic properties. Analysis using 13 C electrospray ionization mass (ESI‐MS) revealed variations in chemical shifts, confirming successful complex formation elucidating structural modifications, electronic interactions, metal–ligand modes. Moreover, evaluation vitro antimicrobial activities minimum inhibitory concentration (MIC) approach significant antibacterial antifungal Cd(II) complexes, respectively. displayed superior antioxidant activity, Zn(II) also demonstrated considerable potential. In vivo, cytotoxicity assessments against Artemia salina provided insights into cytotoxic properties ligands Computational techniques suggested potential combating infectious ailments. Overall, our study establishes synthesis, characterization, multifaceted biological derived highlighting promising role diseases.

Language: Английский

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Unveiling the bioactive potential of organotin(IV) complexes of hydrazones: synthesis, spectral characterization, in vitro and in silico exploration

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1321, P. 139955 - 139955

Published: Sept. 7, 2024

Language: Английский

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Biological and Computational Studies of Hydrazone Based Transition Metal(II) Complexes

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: 21(11)

Published: July 23, 2024

Abstract In the chronicles of human history, infectious diseases played a pivotal role, influencing societies, steering advancements in medicine, and significantly impacting well‐being people worldwide. Consequently, pursuit identifying effective combating agents for ailments, Co(II), Ni(II), Cu(II), Zn(II) complexes N′‐(4‐nitrobenzylidene)benzohydrazide were synthesized current investigation. Numerous spectral physical analysis conducted to characterize compounds which revealed octahedral stereochemistry complexes. The anti‐tuberculosis, anti‐inflammatory, antibacterial antifungal investigations demonstrated that (1–5) have significant efficacy these ailments. [Zn(L) 2 (H O) ] complex (5) has comparable TB inhibition potency streptomycin as shown by MIC value 0.0196±0.0003 μmol/mL. Additionally, studies also inhibiting property standard drugs with IC 50 (07.49±0.08 μM) (0.0098 μmol/mL) values. Furthermore, pharmacophore modeling addition molecular docking, DFT, MESP, ADMET employed against give new insight biological evaluations. suggested distinctive pharmacophoric features including cationic sites, hydrogen‐bond donors acceptors provide valuable insights into rational drug design specific pharmacological applications. Moreover, another silico authenticate bioactivity through substantial binding affinities, energy, stability, hardness, electrophilicity etc. Overall, combined computational experimental results highlight potential promising candidate tuberculosis treatment, meriting further vivo investigations.

Language: Английский

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