Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design

2021 ◽  
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Rational Drug Design ◽  
Rational Drug ◽  
Computer Aided

scholarly journals Current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases

2021 ◽  
Vol 71 (4) ◽  
pp. 225-256
Author(s):  
Milica Radan ◽  
Jelena Bošković ◽  
Vladimir Dobričić ◽  
Olivera Čudina ◽  
Katarina Nikolić
Keyword(s):  
Drug Discovery ◽  
Side Effects ◽  
Drug Design ◽  
Inflammatory Diseases ◽  
Rational Drug Design ◽  
Computer Aided Drug Design ◽  
Drug Discovery And Development ◽  
Rational Drug ◽  
Computer Aided ◽  
Anti Inflammatory

Drug discovery and development is a very challenging, expensive and time-consuming process. Impressive technological advances in computer sciences and molecular biology have made it possible to use computer-aided drug design (CADD) methods in various stages of the drug discovery and development pipeline. Nowadays, CADD presents an efficacious and indispensable tool, widely used in medicinal chemistry, to lead rational drug design and synthesis of novel compounds. In this article, an overview of commonly used CADD approaches from hit identification to lead optimization was presented. Moreover, different aspects of design of multitarget ligands for neuropsychiatric and anti-inflammatory diseases were summarized. Apparently, designing multi-target directed ligands for treatment of various complex diseases may offer better efficacy, and fewer side effects. Antipsychotics that act through aminergic G protein-coupled receptors (GPCRs), especially Dopamine D2 and serotonin 5-HT2A receptors, are the best option for treatment of various symptoms associated with neuropsychiatric disorders. Furthermore, multi-target directed cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX) inhibitors are also a successful approach to aid the discovery of new anti-inflammatory drugs with fewer side effects. Overall, employing CADD approaches in the process of rational drug design provides a great opportunity for future development, allowing rapid identification of compounds with the optimal polypharmacological profile.

scholarly journals Perspective: The promises of a holistic view of proteins—impact on antibody engineering and drug discovery

2019 ◽  
Vol 39 (1) ◽  
Author(s):  
Ser-Xian Phua ◽  
Kwok-Fong Chan ◽  
Chinh Tran-To Su ◽  
Jun-Jie Poh ◽  
Samuel Ken-En Gan
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Antibody Engineering ◽  
Rational Drug Design ◽  
Biomedical Science ◽  
Great Promise ◽  
Holistic View ◽  
Rational Drug ◽  
Big Picture ◽  
Reductionist Approach

AbstractThe reductionist approach is prevalent in biomedical science. However, increasing evidence now shows that biological systems cannot be simply considered as the sum of its parts. With experimental, technological, and computational advances, we can now do more than view parts in isolation, thus we propose that an increasing holistic view (where a protein is investigated as much as a whole as possible) is now timely. To further advocate this, we review and discuss several studies and applications involving allostery, where distant protein regions can cross-talk to influence functionality. Therefore, we believe that an increasing big picture approach holds great promise, particularly in the areas of antibody engineering and drug discovery in rational drug design.

scholarly journals COMPUTER AIDED DRUG DESIGN: A PARADIGM SHIFT TO RATIONAL DRUG DESIGN (A CASE STUDY OF ALZHEIMER’S DRUG INTERPIRDINE FAILURE)

2020 ◽  
Vol 4 (12) ◽  
pp. 13-18
Author(s):  
Dr. Kalpana Virendra Singh ◽  
Dr. Shobha Shouche ◽  
Dr. Ramchander Merugu ◽  
Dr. Jeeven Singh Solanki
Keyword(s):  
Clinical Trials ◽  
Drug Discovery ◽  
Drug Design ◽  
Final Stage ◽  
Financial Burden ◽  
Rational Drug Design ◽  
Financial Loss ◽  
Computer Aided Drug Design ◽  
Computer Aided

Drug discovery and design is a tedious and lengthy process which takes enormous time, andwhen this process reaches it’s final stage that is the final stage of clinical trials 90% of thepromising drug candidates fail levying a huge financial burden of around $2-3bn on thedeveloper company. The drug failure not only incurs a financial loss to the company, but alsosmashes the hopes of the patients and families waiting for the successful approval of the drug.The scenario is even complicated when it comes to the drug approval for diseases likeAlzheimer’s. Computer aided drug design may help in the drug discovery process by slashingthe time required for searching the potential drug target through computer aided software andprograms. However the key to the success of the drug still lies in the understanding of themechanism of the cause of disease and prognosis. Computer aided drug design help in theselection and modification of leads out of number of hits available. The present study dealswith a case study of Intepridine an ambitious Axovant drug molecule which failed in the finalphase of clinical trials and was withdrawn from the market by Axovant the developer pharmacompany.

Antimalarial Drug Discovery: In Silico Structural Biology and Rational Drug Design

2009 ◽  
Vol 9 (3) ◽  
pp. 304-318 ◽  
Author(s):  
TAP de Beer ◽  
GA Wells ◽  
PB Burger ◽  
F. Joubert ◽  
E. Marechal ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Structural Biology ◽  
Antimalarial Drug ◽  
In Silico ◽  
Rational Drug Design ◽  
Rational Drug

scholarly journals Computer-aided Drug Design for Throat, Lung Gastrointestinal Infections

2020 ◽  
pp. 01-17
Author(s):  
Madhav Chopra ◽  
Samarth Sarin ◽  
Zainul Khan
Keyword(s):  
Drug Design ◽  
Rational Drug Design ◽  
Quantum Mechanical ◽  
Gastrointestinal Infections ◽  
Computer Aided Drug Design ◽  
Rational Drug ◽  
The World ◽  
Computer Aided ◽  
Lung Infections ◽  
Approved Drugs

By and by the world is in a battle with throat and lung infections with no prompt medicines accessible. The scourge brought about by these infections is expanding step by step. A ton of researchers are continuing for the medication up-and-comer that could help the medical care framework in this battle. We present a docking?based screening using a quantum mechanical scoring of a library built from approved drugs viz. Meropenem, Cefixime, Curcumin, Clindamycin, Cefaclor, Cefadroxil with Proteins of several infections causing microbes that could display antimicrobial activity against these infections.. We hope that these findings may contribute to the rational drug design against these infections.

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