Drug Targets for Cardiovascular-Safe Anti-Inflammatory: In Silico Rational Drug Studies

Introduction The Covid 19 pandemic has put the cardiovascular risk incurred when using nonsteroidal anti-inflammatory drugs at the heart of the discussion. Based on the information currently available, WHO does not recommend the use of ibuprofen. the objective is to evaluate the inhibition of cyclo-oxygenase 2 by ibuprofen by validating molecular docking. Method The crystallographic structure of ibuprofen bound to cyclooxygenase-2 was obtained from the Protein Data Bank (PDB) at a resolution <3.00 Å. The receiver was visualized using Discovery Studio Visualizer version 2.5.5. It was efficiently prepared using AutoDock / Vina software. The 3D structure of Ligand (Ibuprofen) was downloaded from the Drugbak database (https://www.drugbank.ca/): Accession number DB01050 Results Molecular docking was chosen as the first-line discrimination of the ibuprofen-COX2 intercation for the in silico study of putative competitors. The complex formed by Ibuprofen-COX 2 from the experimental model gives a docking score (Affinity: -7.3 (kcal / mol) with a mean square deviation of (RMSD = 23.884). Conclusion The evaluation of the inhibition of cyclo-oxygenase 2 by ibuprofen was validated by molecular docking. Cardiovascular effects already reported in patients treated with traditional non-steroidal anti-inflammatory drugs and coxibs have been observed in patients with COVID 19. Molecular docking becomes an essential step in drug discovery to explore other drug targets

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http://www.biotech-asia.org/vol18no2/in-silico-modelling-of-1-3-3-substituted-phenyl-prop-2-enoyl-phenyl-thiourea-against-anti-inflammatory-drug-targets/

Biosciences Biotechnology Research Asia ◽

10.13005/bbra/2928 ◽

2021 ◽

Vol 18 (2) ◽

pp. 413-421

Author(s):

Sounok Sengupta ◽

Ratul Bhowmik ◽

Satarupa Acharjee ◽

Suchandra Sen

Keyword(s):

Binding Affinity ◽

In Silico ◽

Drug Targets ◽

Interleukin 1 ◽

Md Simulations ◽

Data Bank ◽

Ligand Molecule ◽

Toxicity Analysis ◽

Anti Inflammatory ◽

Oxide Synthase

The main objective of this present study was to analyze the anti-inflammatory activity of the compound 1- 3- [3-(substituted phenyl) prop-2-enoyl) phenyl thiourea against inflammation receptors Secretory Phospholipase A2 (sPLA2-X), Cyclooxygenase-2 (COX-2), Interleukin-1 Receptor-associated Kinase 4 (IRAK4), Tumor Necrosis Factor (TNF-alpha) and Inducible Nitric Oxide Synthase 4 using various in-silico techniques. The 3D structures of the receptors were retrieved from Protein Data Bank in PDB format. The ligand molecule was sketched in Chemdraw Ultra v 10.0. The proteins and the ligand molecule were then individually prepared for docking using AutoDock Tools. Docking was performed using AutoDock Vina. Swiss-ADME and Pre-ADMET web servers were used for ADME, drug-likeness, and toxicity analysis. The receptor showing the best binding affinity with our ligand molecule was further analyzed via Molecular Dynamics (MD) Simulations using iMODS web server. The docking results revealed that our ligand molecule showed the best binding affinity with receptor sPLA2-X. The ADME analysis results of our ligand molecule were also good. MD Simulations study showed good results with our ligand- sPLA2-X receptor docked complex. This study revealed that our ligand molecule is a significant inhibitor sPLA2-X and can be further used as a potential therapy against inflammatory disorders.

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Phytochemicals for drug discovery in Alzheimer’s disease: In silico Advances

Current Pharmaceutical Design ◽

10.2174/1381612826666200928161721 ◽

2020 ◽

Vol 26 ◽

Author(s):

Smriti Sharma ◽

Vinayak Bhatia

Keyword(s):

Alzheimer’S Disease ◽

Alzheimer's Disease ◽

Drug Design ◽

In Silico ◽

Drug Targets ◽

Development Process ◽

Phytochemical Analysis ◽

Computational Drug Design ◽

Novel Drugs ◽

Game Changer

: The search for novel drugs that can prevent or control Alzheimer’s disease has attracted lot of attention from researchers across the globe. Phytochemicals are increasingly being used to provide scaffolds to design drugs for AD. In silico techniques, have proven to be a game-changer in this drug design and development process. In this review, the authors have focussed on current advances in the field of in silico medicine, applied to phytochemicals, to discover novel drugs to prevent or cure AD. After giving a brief context of the etiology and available drug targets for AD, authors have discussed the latest advances and techniques in computational drug design of AD from phytochemicals. Some of the prototypical studies in this area are discussed in detail. In silico phytochemical analysis is a tool of choice for researchers all across the globe and helps integrate chemical biology with drug design.

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In silico investigations of some Cyperus rotundus compounds as potential anti-inflammatory inhibitors of 5-LO and LTA4H enzymes

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1960197 ◽

2021 ◽

pp. 1-16

Author(s):

Fares Fenanir ◽

Abderrahmane Semmeq ◽

Yacine Benguerba ◽

Michael Badawi ◽

Marie-Antoinette Dziurla ◽

...

Keyword(s):

In Silico ◽

Cyperus Rotundus ◽

Anti Inflammatory

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Investigation of indole functionalized pyrazoles and oxadiazoles as anti-inflammatory agents: synthesis, in-vivo, in-vitro and in-silico analysis

Bioorganic Chemistry ◽

10.1016/j.bioorg.2021.105068 ◽

2021 ◽

pp. 105068

Author(s):

Devendra Kumar ◽

Ravi Ranjan Kumar ◽

Shelly Pathania ◽

Pankaj Kumar Singh ◽

Sourav Kalra ◽

...

Keyword(s):

In Silico ◽

In Silico Analysis ◽

Anti Inflammatory ◽

Silico Analysis

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Macroporous resin extraction of PHNQs from Evechinus chloroticus sea urchin and their in vitro antioxidant, anti-bacterial and in silico anti-inflammatory activities

LWT ◽

10.1016/j.lwt.2020.109817 ◽

2020 ◽

Vol 131 ◽

pp. 109817

Author(s):

Yakun Hou ◽

Alan Carne ◽

Michelle McConnell ◽

Sonya Mros ◽

Adnan A. Bekhit ◽

...

Keyword(s):

Sea Urchin ◽

In Silico ◽

Macroporous Resin ◽

Anti Inflammatory

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Rational Drug Design for Pseudomonas aeruginosa PqsA Enzyme: An in silico Guided Study to Block Biofilm Formation

Frontiers in Molecular Biosciences ◽

10.3389/fmolb.2020.577316 ◽

2020 ◽

Vol 7 ◽

Author(s):

Bilal Shaker ◽

Sajjad Ahmad ◽

Thi Duc Thai ◽

Seong-il Eyun ◽

Dokyun Na

Keyword(s):

Pseudomonas Aeruginosa ◽

Drug Design ◽

In Silico ◽

Biofilm Formation ◽

Rational Drug Design ◽

Rational Drug

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Screening of phytochemicals from Curcuma longa for their inhibitory activity on SARS-CoV-2: An in-silico study

Anti-Infective Agents ◽

10.2174/2211352519666210719090130 ◽

2021 ◽

Vol 19 ◽

Author(s):

Preeya Negi ◽

Lalita Das ◽

Surya Prakash ◽

Vaishali M. Patil

Keyword(s):

Drug Discovery ◽

In Silico ◽

Curcuma Longa ◽

Docking Studies ◽

Primary Objective ◽

In Silico Screening ◽

Rational Drug ◽

In Silico Study ◽

Speed Up ◽

Novel Coronavirus

Introduction: Natural products or phytochemicals have always been useful as effective therapeutics and for providing the lead for rational drug discovery approaches specific to anti-viral therapeutics. Methods: The ongoing pandemic caused by novel coronavirus has created a demand for effective therapeutics. Thus, to achieve the primary objective to search for effective anti-viral therapeutics, in silico screening of phytochemicals present in Curcuma longa extract (ex. Curcumin) has been planned. Results: The present work involves the evaluation of ADME properties and molecular docking studies. Conclusion: The application of rationalized drug discovery approaches to screen the diverse natural resources will speed up the anti-COVID drug discovery efforts and benefit the global community.

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