scholarly journals Molecular scaffolds from mother nature as possible lead compounds in drug design and discovery against coronaviruses: A landscape analysis of published literature and molecular docking studies

2021 ◽  
pp. 104933
Author(s):  
Aadil Khursheed ◽  
Vikrant Jain ◽  
Ajaz Rasool ◽  
Manzoor A. Rather ◽  
Nisar Ahmad Malik ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
Docking Studies ◽  
Landscape Analysis ◽  
Molecular Scaffolds ◽  
Molecular Docking Studies ◽  
Mother Nature ◽  
Lead Compounds

scholarly journals Insilico Molecular Docking Studies of THBF Compound: TD-DFT Simulations and Drug Design

2021 ◽  
pp. 2955-2966
Author(s):  
Ahmet Turan TEKEŞ ◽  
Ahmet Çağrı ATA ◽  
Aslıhan Aycan TANRIVERDİ ◽  
İsmail ÇAKMAK
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Td Dft ◽  
Dft Simulations

Drug design based on pentaerythritol tetranitrate reductase: synthesis and antibacterial activity of Pogostone derivatives

2017 ◽  
Vol 15 (31) ◽  
pp. 6548-6556 ◽  
Author(s):  
Biao Wang ◽  
Wei Huang ◽  
Jin Zhou ◽  
Xue Tang ◽  
Yang Chen ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Drug Design ◽  
Docking Studies ◽  
Structure Design ◽  
Pentaerythritol Tetranitrate ◽  
Molecular Docking Studies ◽  
Structure Activity Relationships ◽  
Structure Activity

We performed molecular docking studies of Pogostone with PETNR and analyzed structure–activity relationships, which guided the structure design and the subsequent facile organocatalytic synthesis of Pogostone derivatives.

Exploring Molecular Docking Studies of Alanine Racemase Inhibitors from Elettaria cardamomum

2019 ◽  
Vol 15 (2) ◽  
pp. 91-102
Author(s):  
Rosy Kumari ◽  
Ratish Chandra Mishra ◽  
Shivani Yadav ◽  
Jaya Parkash Yadav
Keyword(s):  
Molecular Docking ◽  
Antibacterial Agents ◽  
Docking Studies ◽  
Alanine Racemase ◽  
Heptanoic Acid ◽  
Molecular Docking Studies ◽  
Hospital Acquired Infections ◽  
Lead Compounds ◽  
Autodock 4.0 ◽  
Hospital Acquired

Background: Enterococcus faecalis has attracted much attention in recent times due to its increased virulence in hospital-acquired infections. Cardamom which is an exotic spice in food items can be proposed for its antimicrobial potential. In the present study, alanine racemase (AlaR) of the bacteria was considered as inhibitors’ target due to its crucial role in cell wall synthesis. Methods: GC-MS analysis of Cardamom extract was performed and the identified phytochemicals were docked against AlaR using AutoDock 4.0. Top score ligands were further subjected to Absorption, Distribution, Metabolism, Excretion (ADME) analysis. Results & Conclusion: Molecular docking studies reveal that among 85 phytoligands, ricinoleic acid, bombykol, 1,8- cineole, heptanoic acid, and linalool showed significant interaction to the enzyme with an energy of -7.81, -7.57, -7.03, -7.02 and -7 kcal/mol, respectively, as compared to its substrate (ΔG Alanine: -5.03 kcal/mol). Among all the five lead compounds, 1,8- cineole, heptanoic acid, and linalool exhibited high bioactivity score on druglikeliness. This enabled us to conclude that the compounds 1,8- cineole, heptanoic acid and linalool would be useful antibacterial agents against E. faecalis infections.

scholarly journals Microwave Assisted One-Pot Three-Component Synthesis of Novel Pyranocarbazole Derivatives as Antiproliferative Agents and Molecular Docking Studies

2019 ◽  
Vol 31 (4) ◽  
pp. 785-792
Author(s):  
Bobbala Ramana Reddy ◽  
Pedavenkatagari Narayana Reddy
Keyword(s):  
Molecular Docking ◽  
Cell Lines ◽  
Knoevenagel Condensation ◽  
Docking Studies ◽  
Atom Economy ◽  
Chromatographic Purification ◽  
One Pot ◽  
Molecular Docking Studies ◽  
Lead Compounds ◽  
Colchicine Binding Site

A new series of pyrano[3,2-c]carbazole and pyrano[2,3-a]carbazole derivatives have been synthesized by one-pot three-component coupling of 4-hydroxycarbazole or 2-hydroxycarbazole, aromatic substituted aldehydes and (E)-N-methyl-1-(methylthio)-2-nitroethenamine under microwave irradiation. This transformation presumably occurs via Knoevenagel condensation-Michael addition–tautomerism intramolecular O-cyclization-elimination sequence of reactions creating one C-O bond and two C-C bonds. The significant features of this one-pot reaction include catalyst free, solvent free, atom-economy, no column chromatographic purification, short reaction time and good yield. Further, the synthesized pyranocarbazole derivatives were evaluated for their antiproliferative activity against four cancer cell lines such as DU 145 (prostate cancer), MDA-MB-231 (breast cancer), SKOV3 (ovarian cancer) and B16-F10 (skin cancer). The results clearly demonstrated that trimethoxyphenyl substituted pyrano[3,2-c]carbazole (9h) exhibited most potent antriproliferative activity against tested cell lines. Compounds 9a, 9b and 11a were also displayed pronounced antriproliferative activity. In addition, molecular docking studies revealed that the lead compounds bind to the colchicine binding site of the tubulin effectively.

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