Abstract
Aspergillipeptide D is a cyclic pentapeptide isolated from the marine gorgonian Melitodes squamata-derived fungus Aspergillus sp. SCSIO 41501 that it has been shown to present moderate activity against herpes virus simplex type 1 (HSV-1). Thus, this paper presents the results of a computational study of this cyclopentapeptide’s chemical reactivity and bioactivity properties using a CDFT-based computational peptidology (CDFT-CP) methodology, which is derived from combining chemical reactivity descriptors derived from Conceptual Density Functional Theory (CDFT) and some Cheminformatics tools which may be used. This results in an improvement of the virtual screening procedure by a similarity search allowing the identification and validation of the known ability of the peptide to act as a possible useful drug. This was followed by an examination of the drug’s bioactivity and pharmacokinetics indices in relation to the ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) characteristics. The findings provide further evidence of the MN12SX density functional’s superiority in proving the Janak and Ionization Energy theorems using the proposed KID approach. This has proven to be beneficial in accurately predicting CDFT reactivity characteristics, which aid in the understanding of chemical reactivity. The Computational Pharmacokinetics study revealed the potential ability of Aspergillipeptide D as a therapeutic drug through the interaction with different target receptors. The ADMET indices confirm this assertion through the absence of toxicity and good absorption and distribution properties.
Highlights
Aspergillipeptide D is a cyclic pentapeptide isolated from the marine gorgonian Melitodes squamataderived fungus Aspergillus sp
The objective of this work is to report the results of a computational study of the bioactivity properties and chemical reactivity of this cyclopentapeptide regarding a CDFT-based computational peptidology (CDFT-CP) methodology[17,18,19,20,21,22,23,24,25] caused by the combination of the chemical reactivity descriptors which emanate from Conceptual Density Functional Theory (CDFT)[31,32,33,34,35,36] with some Cheminformatics tools[37,38,39,40,41,42,43,44] which may be utilized to assess the associated physicochemical properties to enhance the virtual screening procedure and to detect the peptide’s ability to act as a possible useful drug, supplemented with an analysis of its bioactivity and pharmacokinetics characteristics linked to the ADMET features[45,46,47]
By considering our suggested computational peptidology methodology, the Aspergillipeptide D marine cyclopentapeptide isolated from marine sources has been studied by applying certain methods generally used in the procedure of drug discovery and development, showing that this peptide may be regarded as a potential therapeutic drug
Summary
Aspergillipeptide D is a cyclic pentapeptide isolated from the marine gorgonian Melitodes squamataderived fungus Aspergillus sp. This paper presents the results of a computational study of this cyclopentapeptide’s chemical reactivity and bioactivity properties using a CDFT-based computational peptidology (CDFT-CP) methodology, which is derived from combining chemical reactivity descriptors derived from Conceptual Density Functional Theory (CDFT) and some Cheminformatics tools which may be used This results in an improvement of the virtual screening procedure by a similarity search allowing the identification and validation of the known ability of the peptide to act as a possible useful drug. Because of its astonishing range of structures and useful functionalities, this class of chemicals has gotten a lot of a ttention[1] Based on their structural characteristics, amino acid composition, and sequences, several marine peptides from sources such as seaweeds, fishes, mollusks, crustaceans, crabs, and marine bacteria and fungi show a variety of biological activities such as antitumor, antimicrobial, antivirus, antioxidant, and antiinflammatory effects, as well as other pharmaceutical p roperties[2,3]. Many studies have demonstrated that marine cyclopeptides have a wide range of biological effects, including anticancer, anthelmintic, insecticidal, antibiotic, antifungal, immunosuppressive, anti-inflammatory, anti-HIV, and anti-malarial properties[5,6,7,8,9,10,11,12]
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