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.

scholarly journals DRUG REPURPOSING FOR MALARIA AND DENGUE USING COMPUTATIONAL MODELLING.

2020 ◽  
Vol 4 (11) ◽  
Author(s):  
Prajakta Velankar ◽  
Sara Rehman ◽  
Yukti Thakkar
Keyword(s):  
Clinical Trials ◽  
Drug Design ◽  
Antiviral Activity ◽  
Computational Modelling ◽  
Drug Repurposing ◽  
Rational Drug Design ◽  
Quantum Mechanical ◽  
Rational Drug ◽  
The World ◽  
Approved Drugs

By and by the world is in a battle with the diseases like Malaria and Dengue with no prompt medicines accessible the scourge brought about by the Malaria and Dengue is expanding step by step. A ton of researchers are continuing for the potential 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 ie Remdesivir, Hydroxy-chloroquine, Curcumin, Moroxydine, Artesunate Sulphate, Mefloquine, Doxycycline, Atovaquone, Indinavir, and compounds that are with Malaria and Dengue Mpro Proteins could display antiviral activity against these diseases. Clearly, these compounds should be further evaluated in experimental assays and clinical trials to confirm their actual activity against the disease. We hope that these findings may contribute to the rational drug design against Malaria and Dengue Keywords: Malaria, Dengue, Drug Repurposings, Computer Aid Drug Design, In silico drug development

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 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.

Computer-aided Drug Design and Drug Pharmacokinetic Prediction: A Mini-review

2018 ◽  
Vol 24 (26) ◽  
pp. 3014-3019 ◽  
Author(s):  
Jamshid Tabeshpour ◽  
Amirhossein Sahebkar ◽  
Mohammad Reza Zirak ◽  
Majid Zeinali ◽  
Mahmoud Hashemzaei ◽  
...  
Keyword(s):  
Drug Design ◽  
Target Prediction ◽  
Pharmacokinetic Profile ◽  
Quantitative Structure Activity Relationship ◽  
The Body ◽  
Qsar Modeling ◽  
Computer Aided Drug Design ◽  
Rational Drug ◽  
Computer Aided ◽  
Drug Target Prediction

Prediction of pharmacokinetics and drug targeting is a challenge in drug design. There are different types of software that can help to predict the pharmacokinetic profile of a drug. Quantitative structure-activity relationship (QSAR) modeling is used for drug design with less cost. Drug-excipient interactions are predicted by docking tools. Computerized drug target prediction and docking programs offer additional options to predict potential effects and adverse reactions of a given candidate as well as the best orientation of the compound on the receptor active site. Information on the absorption, distribution, metabolism and excretion of the drug in the body can enhance prediction of drug release and distribution in the blood and central nervous system (CNS). Computer- aided drug design and delivery can help to save the time and cost in the process of rational drug development.

scholarly journals Computer Aided Drug Screening for Lung Infection

2021 ◽  
Vol 68 (1) ◽  
Author(s):  
Joydeep Paul ◽  
Payel Debnath ◽  
Ranajit Nath ◽  
Ratul Bhowmik ◽  
Sara Farheen
Keyword(s):  
Clinical Trials ◽  
Antiviral Activity ◽  
Drug Screening ◽  
Lung Infection ◽  
Quantum Mechanical ◽  
Boswellic Acid ◽  
Ganoderic Acid ◽  
Computer Aided ◽  
Lung Infections ◽  
Approved Drugs

Lung infections are the leading cause of morbidity and mortality worldwide. Most causes of infection are not treatable. In children less than 5 years of age, they are the cause of death. Most infections are caused by viruses and bacteria. We present a dockingscreening using a quantum mechanical scoring of a library built from approved drugs and competent that apiin, baicalein, boswellic acid, eugenol, ganoderic acid, quercetin, vasicine, with proteins with PDB id’s 1VQQ, 3N26, 7K40, 5EG7 could display antiviral activity against lung infection. Clearly, these compounds should be further evaluated and clinical trials to confirm their actual activity against the disease

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