Design and Synthesis of Some 1,3,4-Thiadiazole Amines: Molecular Docking, in silico ADMET, in vitro Antimicrobials and Antioxidant Studies

Prasad, Sakshith Raghavendra; Satyanarayan, N. D.; Shetty, Avarse Satish Kumar; Shivanna, Harishkumar; Thippeswamy, B

doi:10.14233/ajchem.2022.23760

Cited by 2 publications

(1 citation statement)

References 20 publications

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“…It takes about 72 hours for hatching. Active nauplii free from egg shells were collected and used for the Bioassay [18]. Ten active nauplii were taken into a test tube containing sample, filled with 5 ml total volume of artificial sea water.…”

Section: In-vitro Anticancer Activity-brine Shrimp Lethality Bioassaymentioning

confidence: 99%

Design, Sythesis, Characterization, Molecular Docking Studies, and Possible Biolological Activities of Novel Pyrazine Fused Indole Derivatives

2023

ecb

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In an effort to develop safe and potent anti-diabetic and anticancer agents, a series of novel pyrazine fused Indole derivatives II-(4a-4l) was prepared. It was synthesized via Schiff's base with appropriately 2aminopyrazine followed by n-benzoylation and Schiff's base with substituted benzaldehydes. All the synthesized compounds were performed characterized by IR, 1HNMR and MASS spectral analysis and evaluated for their antidiabetic and anticancer activities. Various molecular properties have been predicted by using Qikprop module (Table .No.2) and most of the compounds were beyond the recommended range. Based on the predicted ADME parameters, majority of the compounds had predicted CNS activity. Compounds II-4d, and II-4j had mostly inactive CNS activity. All the compounds except compounds II-4d (94.2%) and II-4j (97.67%) had 100% human oral absorption and most of the 10 compounds (II-4a to II-4l) were not permeable through skin. The molecular docking studies were performed in order to find the possible protein ligand interactions of the dataset ligands. Glide dock scores of the dataset ligands were shown in Table 4 along with the interaction of amino acids including their number. Among the docked ligands, dock scores of all the compounds ranged from -9.2 (compound II-4c, II-4a) to -5.2 (compound II-4k). Finally, the anticancer activity was found by brine shrimp lethality bioassay and allium cepa root tip meristem model. Anti-diabetic activity was carried out by glucose diffusion inhibitory study. From the results, the compound II-4c (IC-50 value 47.82μg for antidiabetic) (38.01 μg/ml for anticancer) exhibited good activities.

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Section: In-vitro Anticancer Activity-brine Shrimp Lethality Bioassaymentioning

confidence: 99%

Design, Sythesis, Characterization, Molecular Docking Studies, and Possible Biolological Activities of Novel Pyrazine Fused Indole Derivatives

2023

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Evaluation of Free Radical Quenching Ability of Quinoline Acids through in vitro and Theoretical Studies

Venugopal

2023

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Drugs based antioxidants are commonly suggested as targets while designing new medicines. All sorts of pharmaceutical drug development benefit from the extremely desirable quinoline moiety with antioxidant. In this work, the scavenging behaviour of four quinoline derivatives (Q1-Q4) towards DPPH, H2O2, ABTS and superoxide activity were investigated. According to the in vitro inhibition concentration (IC50), quinoline derivative Q1 showed high antioxidant potential. Additionally, the theoretical DFT gas phase calculations of HOMO-LUMO, MEP, NPA and NBO are used to study the conjugating systems in radicals and showed that the N-H site acts more favourable than the O-H site for the radical attack. The calculated bond dissociation energy (BDE) values demonstrated that compound Q1 follows the HAT mechanism and while the calculated ionization potential (IP) and proton dissociation energy (PDE) values showed that Q4 follows the SET-PT route. The results of these two mechanisms demonstrated that radical quenching activity occurs at the N-H and O-H sites. The spin density demonstrates that both radicals are delocalized uniformly across the molecule.

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Design and Synthesis of Some 1,3,4-Thiadiazole Amines: Molecular Docking, in silico ADMET, in vitro Antimicrobials and Antioxidant Studies

Cited by 2 publications

References 20 publications

Design, Sythesis, Characterization, Molecular Docking Studies, and Possible Biolological Activities of Novel Pyrazine Fused Indole Derivatives

Design, Sythesis, Characterization, Molecular Docking Studies, and Possible Biolological Activities of Novel Pyrazine Fused Indole Derivatives

Evaluation of Free Radical Quenching Ability of Quinoline Acids through in vitro and Theoretical Studies

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