Design and synthesis of pyrrolo[2,3-d]pyrimidine linked hybrids as α-amylase inhibitors: molecular docking, MD simulation, ADMET and antidiabetic screening

Zala, Ajayrajsinh R.; Tiwari, Raj K.; Naik, Hem N.; Ahmad, Iqrar; Patel, Harun; Jauhari, Smita; Kumari, Premlata

doi:10.1007/s11030-023-10683-x

Cited by 6 publications

(4 citation statements)

References 54 publications

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“…Anisyl methyl ketone is located on the two DNA helices and interacts with nucleotide bases through van der Waals interactions. Anisyl methyl ketone binding contact was unable to engage with the Mn + 2 ion through a salt bridge, resulting in much higher rates of enzyme-mediated DNA breaking than previously reported [31,52].…”

Section: Discussionmentioning

confidence: 81%

Illicium verum L. (Star Anise) Essential Oil: GC/MS Profile, Molecular Docking Study, In Silico ADME Profiling, Quorum Sensing, and Biofilm-Inhibiting Effect on Foodborne Bacteria

Noumi,

Ahmad,

Adnan

et al. 2023

Molecules

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Illicium verum, or star anise, has many uses ranging from culinary to religious. It has been used in the food industry since ancient times. The main purpose of this study was to determine the chemical composition, antibacterial, antibiofilm, and anti-quorum sensing activities of the essential oil (EO) obtained via hydro-distillation of the aerial parts of Illicium verum. Twenty-four components were identified representing 92.55% of the analyzed essential oil. (E)-anethole (83.68%), limonene (3.19%), and α-pinene (0.71%) were the main constituents of I. verum EO. The results show that the obtained EO was effective against eight bacterial strains to different degrees. Concerning the antibiofilm activity, trans-anethole was more effective against biofilm formation than the essential oil when tested using sub-inhibitory concentrations. The results of anti-swarming activity tested against P. aeruginosa PAO1 revealed that I. verum EO possesses more potent inhibitory effects on the swarming behavior of PAO1 when compared to trans-anethole, with the percentage reaching 38% at a concentration of 100 µg/mL. The ADME profiling of the identified phytocompounds confirmed their important pharmacokinetic and drug-likeness properties. The in silico study using a molecular docking approach revealed a high binding score between the identified compounds with known target enzymes involved in antibacterial and anti-quorum sensing (QS) activities. Overall, the obtained results suggest I. verum EO to be a potentially good antimicrobial agent to prevent food contamination with foodborne pathogenic bacteria.

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Section: Discussionmentioning

confidence: 81%

Illicium verum L. (Star Anise) Essential Oil: GC/MS Profile, Molecular Docking Study, In Silico ADME Profiling, Quorum Sensing, and Biofilm-Inhibiting Effect on Foodborne Bacteria

Noumi,

Ahmad,

Adnan

et al. 2023

Molecules

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“…The RMSD of the ligand was closely monitored to understand its dynamic changes within the binding site of the receptor. [ 41–43 ] Initially, there was noticeable fluctuation in the ligand RMSD, which is typical as the simulation system adapts to the conditions and reaches equilibrium. During the first 30 ns of the simulation, the ligand RMSD exhibited significant fluctuations.…”

Section: Resultsmentioning

confidence: 99%

“…The RMSD of the ligand was closely monitored to understand its dynamic changes within the binding site of the receptor. [41][42][43] Initially, there was noticeable fluctuation in the ligand RMSD, which is typical as the simulation system adapts to 2A). This stability suggests that the ligand had achieved a stable position within the receptor's active site.…”

Section: Simulationmentioning

confidence: 99%

Synthesis, biological evaluation, and In silico molecular docking of N‐(4‐(4‐substitutedphenyl)‐6‐(substituted aryl) pyrimidin‐2‐yl)‐2‐(2‐isonicotinoyl hydrazinyl) acetamide

Soni,

Patel,

Ahmad

et al. 2024

J Biochem & Molecular Tox

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Isonicotinohydrazide is the first‐line medication in the prevention and treatment of tuberculosis. Antitubercular, antibacterial, antifungal, antiviral, anti‐inflammatory, antimalarial activity, anticancer, antineoplastic activity, and anti‐HIV activity are all demonstrated by drugs with a pyrimidine ring. The current study focuses on the synthesis of N‐(4‐(substituted‐phenyl)‐6‐(substituted‐aryl) pyrimidin‐2‐yl)‐2‐(2‐isonicotinoylhydrazinyl) acetamide from isonicotinohydrazide. Newly synthesized compounds were characterized by spectral studies (IR, 1H‐NMR, 13C‐NMR, and mass spectroscopy). They were screened for their antituberculosis, antimalarial, and antiprotozoal activities and compared with standard drugs. Molecular docking of isonicotinohydrazide‐bearing pyrimidine motifs was also done for some of the active compounds.

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“…[4,5] Among countless heterocycles, selecting certain heterocycles such as benzimidazole, piperazine, and piperidine is based on multiple aspects, such as their chemical characteristics, reactivity, biological activity, synthetic accessibility, and intended uses. Analogs comprising benzimidazole, piperazine, and piperidine demonstrate a wide range of biological activities, including anti-mycobacterial, anti-diabetic, antibacterial, anti-malarial, antioxidant, anti-viral, antifungal, anti-HIV, anti-tumor, anti-analgesic, and anticonvulsant activities attracted attention as well [6][7][8][9][10][11][12][13] and also, they are very popular to design motif for making drugs. The biological significance of benzimidazoles is due to its conjugated ring structure, benzimidazoles' aromatic characteristics which also contribute to their stability and reactivity.…”

Section: Introductionmentioning

confidence: 99%

Versatile Therapeutic Values of N‐Containing Heterocycles Benzimidazole, Piperazine and Piperidine Hybrids

Zala,

Kumari

2023

ChemistrySelect

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Nitrogen‐containing benzimidazole, piperazine, and piperidine are significant pharmacophores in medicinal chemistry and drug development. Many medications, lead compounds, and various reagents have these N‐containing scaffolds. This review concentrated on the development of novel therapeutic agents as well as the broad range of pharmacological actions demonstrated by benzimidazole, piperazine, and piperidine hybrids. The review emphasizes these hybrids′ potential, range, and medical significance. The review also discusses the structural criteria for benzimidazole, piperazine, and piperidine hybrids created by diverse chemists to be physiologically effective against a variety of disorders.

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Design and synthesis of pyrrolo[2,3-d]pyrimidine linked hybrids as α-amylase inhibitors: molecular docking, MD simulation, ADMET and antidiabetic screening

Cited by 6 publications

References 54 publications

Illicium verum L. (Star Anise) Essential Oil: GC/MS Profile, Molecular Docking Study, In Silico ADME Profiling, Quorum Sensing, and Biofilm-Inhibiting Effect on Foodborne Bacteria

Illicium verum L. (Star Anise) Essential Oil: GC/MS Profile, Molecular Docking Study, In Silico ADME Profiling, Quorum Sensing, and Biofilm-Inhibiting Effect on Foodborne Bacteria

Synthesis, biological evaluation, and In silico molecular docking of N‐(4‐(4‐substitutedphenyl)‐6‐(substituted aryl) pyrimidin‐2‐yl)‐2‐(2‐isonicotinoyl hydrazinyl) acetamide

Versatile Therapeutic Values of N‐Containing Heterocycles Benzimidazole, Piperazine and Piperidine Hybrids

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