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Pregled bibliografske jedinice broj: 1083484

Structure features of peptide-type SARS-CoV main protease inhibitors: Quantitative Structure Activity Relationship study


Masand, Vijay H.; Akasapu, Siddhartha; Gandhi, Ajaykumar; Rastija, Vesna; Patil, Meghshyam K.
Structure features of peptide-type SARS-CoV main protease inhibitors: Quantitative Structure Activity Relationship study // Chemometrics and Intelligent Laboratory Systems (2020) doi:10.1016/j.chemolab.2020.104172 (znanstveni, prihvaćen)


CROSBI ID: 1083484 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Structure features of peptide-type SARS-CoV main protease inhibitors: Quantitative Structure Activity Relationship study

Autori
Masand, Vijay H. ; Akasapu, Siddhartha ; Gandhi, Ajaykumar ; Rastija, Vesna ; Patil, Meghshyam K.

Vrsta, podvrsta
Radovi u časopisima, znanstveni

Izvornik
Chemometrics and Intelligent Laboratory Systems (2020)

Status rada
Prihvaćen

Ključne riječi
QSAR ; COVID-19 ; SARS-CoV ; SARS-CoV-2 ; peptide-type compounds
(QSAR ; COVID-19 ; SARS-CoV ; SARS-CoV-2 ; Peptide-type compounds)

Sažetak
In the present work, an extensive QSAR (Quantitative Structure Activity Relationships) analysis of a series of peptide-type SARS-CoV main protease (MPro) inhibitors following the OECD guidelines has been accomplished. The analysis was aimed to identify salient and concealed structural features that govern the MPro inhibitory activity of peptide-type compounds. The QSAR analysis is based on a dataset of sixty-two peptide-type compounds which resulted in the generation of statistically robust and highly predictive multiple models. All the developed models were validated extensively and satisfy the threshold values for many statistical parameters (for e.g. R2 = 0.80–0.82, Q2 loo = 0.74–0.77, Q2 LMO = 0.66-0.67). The developed QSAR models identified number of sp2 hybridized Oxygen atoms within seven bonds from aromatic Carbon atoms, the presence of Carbon and Nitrogen atoms at a topological distance of 3 and other interrelations of atom pairs as important pharmacophoric features. Hence, the present QSAR models have a good balance of Qualitative (Descriptive QSARs) and Quantitative (Predictive QSARs) approaches, therefore useful for future modifications of peptide-type compounds for anti- SARS-CoV activity.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija



POVEZANOST RADA


Ustanove
Fakultet agrobiotehničkih znanosti Osijek

Profili:

Avatar Url Vesna Rastija (autor)

Citiraj ovu publikaciju

Masand, Vijay H.; Akasapu, Siddhartha; Gandhi, Ajaykumar; Rastija, Vesna; Patil, Meghshyam K.
Structure features of peptide-type SARS-CoV main protease inhibitors: Quantitative Structure Activity Relationship study // Chemometrics and Intelligent Laboratory Systems (2020) doi:10.1016/j.chemolab.2020.104172 (znanstveni, prihvaćen)
Masand, V., Akasapu, S., Gandhi, A., Rastija, V. & Patil, M. (2020) Structure features of peptide-type SARS-CoV main protease inhibitors: Quantitative Structure Activity Relationship study. Prihvaćen za objavljivanje u Chemometrics and Intelligent Laboratory Systems. [Preprint] doi:10.1016/j.chemolab.2020.104172.
@unknown{unknown, year = {2020}, DOI = {10.1016/j.chemolab.2020.104172}, keywords = {QSAR, COVID-19, SARS-CoV, SARS-CoV-2, Peptide-type compounds}, journal = {Chemometrics and Intelligent Laboratory Systems}, doi = {10.1016/j.chemolab.2020.104172}, title = {Structure features of peptide-type SARS-CoV main protease inhibitors: Quantitative Structure Activity Relationship study}, keyword = {QSAR, COVID-19, SARS-CoV, SARS-CoV-2, Peptide-type compounds} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


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