Role of Force Fields in Protein Function Prediction

Hazarika, Zaved; Rajkhowa, Sanchaita; Jha, Anupam Nath

doi:10.5772/intechopen.93901

Cited by 7 publications

(2 citation statements)

References 73 publications

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“…The investigation of substances or stimulants from vast compound libraries as potential drugs for a targeted protein or a biomarker of interest (i.e., protein, receptors) to discern a biochemical reaction is known as target-based screening. Ligand-based inspection or molecular docking [48,49] are examples of target-based methods. When contrasted with unbiased research approaches, such strategies have a better chance of uncovering valuable leads.…”

Section: Target-based Approachesmentioning

confidence: 99%

A Comprehensive Review of Drug Repurposing Strategies against Known Drug Targets of COVID-19

Khataniar

Pathak

Rajkhowa

et al. 2022

COVID

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Drug repurposing is a more inexpensive and shorter approach than the traditional drug discovery and development process. The concept of identifying a potent molecule from a library of pre-existing molecules or an already approved drug has become a go-to tactic to accelerate the identification of drugs that can prevent COVID-19. This seemingly uncontrollable disease is caused by SARS-CoV-2. It is a novel virus of the Betacoronavirus genus, exhibiting similarities to the previously reported SAR-CoV genome structure and viral pathogenesis. The emergence of SARS-CoV-2 and the rapid outbreak of COVID-19 have resulted in a global pandemic. Researchers are hard-pressed to develop new drugs for total containment of the disease, thus making the cost-effective drug repurposing a much more feasible approach. Therefore, the current review attempts to collate both the experimental and computational drug repurposing strategies that have been utilized against significant drug targets of SARS-CoV-2. Along with the strategies, the available druggable targets shall also be discussed. However, the occurrence of frequent recombination of the viral genome and time-bound primary analysis, resulting in insignificant data, are two major challenges that drug repurposing still faces.

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Section: Target-based Approachesmentioning

confidence: 99%

A Comprehensive Review of Drug Repurposing Strategies against Known Drug Targets of COVID-19

Khataniar

Pathak

Rajkhowa

et al. 2022

COVID

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“…Molecular docking is divided into three types: flexible, semi-flexible and rigid docking. During the past decades, different types of approaches have been made like conformational sampling and induced fit models [64,65]. Some examples are: GBVI/WSA, LUDI, Monte Carlo, GoldScore and AutoDock.…”

Section: Molecular Dockingmentioning

confidence: 99%

Plasmodium falciparum: Experimental and Theoretical Approaches in Last 20 Years

Das¹,

Pathak²,

Rajkhowa³

et al. 2021

Current Topics and Emerging Issues in Malaria Elimination

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Malaria, the severe vector-borne disease has embedded serious consequences on mankind since ages, causing deterioration of health, leading to deaths. The causative parasite has a wide distribution aligned from tropical to subtropical regions. Out of all the five species Plasmodium vivax and Plasmodium falciparum have registered about more than 600 million cases worldwide. Throughout the decades, identification of various antimalarial drugs, targets, preventive measures and advancement of vaccines were achieved. The key to executing malaria elimination is the appropriate laboratory diagnosis. Development includes positive scientific judgments for a vaccine, advanced progress of 3 non-pyrethroid insecticides, novel genetic technologies, possibilities to alter malaria parasite mediation by the mosquito, identification of drug resistance markers, initiation of Plasmodium vivax liver stage assessment, perspective to mathematical modeling and screening for active ingredients for drugs and insecticides. Although the last century witnessed many successful programs with scientific progress, however, this was matched with notable obstacles. The mutation in the genes has changed the overall gameplay of eradication. This chapter aims to examine the numerous experimental and theoretical works that have been established in the last two decades along with the ongoing methodologies consisting of detailed explanations necessary for the establishment of new targets and drugs.

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Structural and functional premise of transport protein transthyretin in the sight of silver and zinc oxide nanoparticles through atomistic simulations

Hazarika,

Nath Jha

2024

Inorganica Chimica Acta

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Role of Force Fields in Protein Function Prediction

Cited by 7 publications

References 73 publications

A Comprehensive Review of Drug Repurposing Strategies against Known Drug Targets of COVID-19

A Comprehensive Review of Drug Repurposing Strategies against Known Drug Targets of COVID-19

Plasmodium falciparum: Experimental and Theoretical Approaches in Last 20 Years

Structural and functional premise of transport protein transthyretin in the sight of silver and zinc oxide nanoparticles through atomistic simulations

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