scholarly journals Molecular docking studies of Chenopodium album Linn with Lanosterol synthase enzyme

2021 ◽  
Vol 13 (2) ◽  
pp. 491-495
Author(s):  
Jupudi Vasantha Madhuri ◽  
LNS Prakash Goteti
Keyword(s):  
Molecular Docking ◽  
Drug Targets ◽  
Chenopodium Album ◽  
Docking Studies ◽  
Biologically Active ◽  
Contributing Factors ◽  
Molecular Docking Studies ◽  
Statin Group ◽  
Lanosterol Synthase ◽  
Potential Drug Targets

Cardiovascular diseases (CVD) are the major cause of death among people across the globe.  Hypercholesterolemia is one of the major contributing factors for CVD. Molecules that bind with Lanosterol synthase enzyme, can be potential drug targets.  Statin group of compounds like Simvastatin, cerivastatin, Atorvastatin etc., used for treating hypercholesterolemia have side effects and hence there is a growing demand for plant derived flavonoids.  This work focusses on studying the compounds quercetin-3-O-(2??,6??-di-O-?-l-rhamnopyranosyl)-?-d-glucopyranoside, kaempferol-3-O-(2??,6??-di-O-?-l-rhamnopyranosyl)-?-d-glucopyranoside, rutin; quercetin-3-O-?-d-glucopyranoside (Iso quercetin); and kaempferol-3-O-?-d-glucopyranoside (Astragalin) present in Chenopodium album Linn to inhibit Lanosterol synthase.   Bioactivity score, drug likeness character was assessed in silico.  Based on bioactivity spectrum, it is observed that the molecules are biologically active and the probability of these compounds to be biologically active is ranging from 0.784 to 0.992, suggesting that these compounds are effective for treating hypercholesterolemia.   In the molecular docking studies, the compounds binding affinity score was in agreement that the molecules have the potential to be used as an alternative to the statin group of compounds in treating cholesterol.

In-vivo anti-nociceptive activities of schiff bases aldehyde derivatives of 4-aminoantipyrine and their molecular docking studies

2021 ◽  
pp. 1-13
Author(s):  
Muhammad Bilal Afridi ◽  
Haroon Khan ◽  
Syed Wadood Ali Shah ◽  
Muhammad Zafar ◽  
Abdulraheem SA Almalki ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
Drug Targets ◽  
Late Phase ◽  
Test Dose ◽  
Docking Studies ◽  
Dependent Manner ◽  
Molecular Docking Studies ◽  
Derivatives Of

In this study, the anti-nociceptive potential of Schiff bases derivatives of 4-aminoantioyrine, (Z)-4-(4-hydroxy-3-methoxybenzylideneamino)-2, 3-dimethyl-1-phenyl-1, 2dihydropyrazol-5-one 1 and (Z)-4-(2-nitrobenzylideneamino)-2, 3-dimethyl-1-phenyl-1-2-dihydropyrazol-5-one 2 were tested in various mice pain models and their binding affinities with different drug targets were evaluated through molecular docking studies. The binding scores were calculated through molecular docking techniques for receptor sensitivity. Acute toxicity test suggests the safety of both compounds up 200 mg/kg. In the righting test, compound 1 and 2 had a significant effect in a dose-dependent manner and showed 59.46% and 48.40% blockade of pain at 150 mg/kg, respectively. In the formalin test, dose-dependently compound 1 showed 52.95% and 62.02% of inhibition in the early and late phase at 150 mg/kg. Similarly, Compound 2 showed 45.74% and 55.95% inhibition in the early and late phases at 150 mg/kg, respectively. In the tail immersion test, both compounds caused significant pain inhibition during various assessment times with maximum effects at 74.94% and 66.80% for 1 and 2 respectively at 150 mg/kg after 120 min. In molecular docking studies, compounds 1 and 2 showed a greater affinity for LOX with a docking score of –6.50 and 6.57 respectively. Similarly, for compounds 1 and 2 the docking was –4.94 and –4.83 with COX-1 while –5.10 and –4.85 with COX-2, respectively. Taken together, both the compounds exhibited marked antinociceptive effects in various pain-induced models possibly mediated by inhibition of LOX and COX pathways.

Structural and molecular docking studies of biologically active mercaptopyrimidine Schiff bases

2017 ◽  
Vol 1127 ◽  
pp. 345-354 ◽  
Author(s):  
S. Jone Kirubavathy ◽  
R. Velmurugan ◽  
R. Karvembu ◽  
N.S.P. Bhuvanesh ◽  
Israel V.M.V. Enoch ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
Docking Studies ◽  
Biologically Active ◽  
Molecular Docking Studies

An Efficient Protocol for the Synthesis, Biological Screening and Molecular Docking Studies of 3,4-Dihydropyrimidine-2-one/thione Derivatives

2020 ◽  
Vol 17 (3) ◽  
pp. 330-340
Author(s):  
Ehsan Ullah Mughal ◽  
Hafiz Umar Farooq ◽  
Amina Sadiq ◽  
Hummera Rafique ◽  
Sajjad Hussain Sumrra ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antifungal Activity ◽  
Docking Studies ◽  
Biologically Active ◽  
Basic Part ◽  
Molecular Docking Studies ◽  
E Coli ◽  
Solvent Free Conditions ◽  
Pharmacologically Active ◽  
Derivatives Of

Introduction: Heterocyclic compounds are vital to life, since they constitute the most interesting part of the pharmacologically active drugs. Dihydropyrimidine-2-one/thione (DHPM) as the heterocyclic nucleus is the basic part of the most natural as well as synthetic drugs. Synthesis of new derivatives of DHPM and screening their pharmacological potential appear to be an important goal. Methodology: In this study, we have synthesized 15 derivatives of 3,4-dihydropyrimidin-2(1H)- ones/thiones through simple one-step synthetic method comprising one-pot condensation of variously substituted benzaldehydes, urea/thiourea and ethyl acetoacetate using ammonium chloride in methanol as well as under solvent-free conditions. In comparison, the former methodology was proved more efficient, convenient and gave higher yields. Moreover, those compounds were screened for their potential against bacterial strains (S. aureus and E. coli) and fungal strains (C. albicans and C. parapsilosis). Results and Discussion: The experimental results revealed that the synthesized compounds are more active against C. albicans fungus as compared to other tested microbes. Amongst all the synthesized derivatives, compound 3 showed significant non-competitive potential antifungal activity in vitro antimicrobial assay. Theoretically, molecular docking studies showed that these compounds can bind effectively to oxidoreductase enzyme of E. coli and CYP-51 oxidoreductase of C. albicans. Conclusion: Herein, we report improved and high yield reaction conditions for the synthesis of biologically active dihydropyrimidine-2-one, and-thione derivatives. Remarkably, most of the synthesized compounds demonstrated moderate to very good antifungal activity in comparison to the antibacterial activity.

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