Investigating the use of molecular docking and molecular dynamics simulations as cutting-edge methods for the identification of new antiviral drugs

Researchers provided an overview of factors affecting emerging infectious diseases (EIDs), in particular, the human immunodeficiency virus (HIV), an acquired immunodeficiency syndrome (AIDS), coronavirus disease 2019 (COVID-19), and H1N1 influenza, in a systematic review that was published in Progress in Biophysics and Molecular Biology.

The researchers also emphasized the value of molecular docking (MDO) analyses and molecular dynamic (MD) simulations for battling EIDs.
EIDs are illnesses that are spread easily and quickly and have a high level of medication resistance. EIDs have significantly increased morbidity and mortality and are thought to be the main result of host-pathogen adaptations. Modern tools for analyzing host-pathogen connections include MDO and MD simulations.
Concerning the review Researchers provide a general overview of the elements affecting EIDs in the current systematic review, focusing on MDO applications and MD simulations for cutting-edge drug discovery against EIDs.
Influences on newly developing infectious illnesses
Novel etiological findings or the genetic mutability of already-existing pathogenic organisms conveyed via zoonotic pathways both contribute to the spreading potential of the EID virus. The advent of viral variants that are more immune-evasive and transmissible has accelerated the pandemic’s spread. Viral evolution, demographic shifts, international air travel, trade operations involving new locations, human behavior (sexual activity, drug use, and lifestyle choices), immunosuppressed conditions, and socioeconomic differences are among the factors that contribute to EIDs.
Climate, environmental hygiene, horticultural changes, deforestation, poverty, and antimicrobial resistance are other variables. Viral structures are examined to pinpoint possible therapeutic targets. The gag, pol, and env genes are crucial for producing constructional proteins in the ribonucleic acid (RNA) virus known as HIV, whereas the other six genes regulate HIV transmission.
Spikes with glycoproteins (GP) 41 and 120 make up the HIV covering/coat, which is where proteins like p17 (the matrix protein) and p24 (the capsid or core protein) are found. HIV replication depends on proteins found inside the viral core, including reverse transcriptase, integrase, and protease. For HIV-1 replication, the gp120 protein interacts with 47 integrins. HIV-1 multiplies and spreads throughout the human body while concurrently causing a decrease in the number of clusters of differentiation 4 (CD4) lymphocytes.
The influenza paramyxovirus causes the seasonal epidemic of influenza. Hemagglutinin (HA) and neuraminidase are two surface proteins found in the influenza A virus (IAV) (NA). IAV enters host cells through endocytosis after NA breaks down -ketosidic connections. The virus then adheres to the endosomal layer, causing endosomes to change into lysosomes. IAV nucleocapsid is released into the host cell’s cytoplasm and combines with it as HA unfolds.
The ribonucleoprotein (RNP) nucleus of the SARS-CoV-2 virions consists of genomic RNA complexed with the nucleocapsid protein (N), while the lipid envelope is made up of the envelope (E), membrane (M), and spike (S) proteins.
Studies are carried out in vivo, in vitro, and post-MD and MDO analysis. Cell-based assays and microorganisms are used in in vitro investigations to get basic information on the safety and efficacy of preclinical drugs. Animal models are used in in vivo investigations to evaluate the pharmacodynamics and pharmacokinetics of drugs. For instance, the LPV-SVQ combination greatly reduced HIV-1 replication in vitro; as a result, in vivo studies were carried out to determine the ideal dosage.
Overall, the review’s findings showed that effective methods for discovering new drugs include the use of computational tools like MD simulations and MDO analysis.

John Smith

John Smith

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