TY - JOUR
T1 - In-silico investigation on chloroquine derivatives
T2 - A potential anti-covid-19 main protease
AU - Latona, Dayo Felix
AU - Mutiu, Oluwatumininu Abosede
AU - Adeoye, Moriam Dasola
AU - Oyebamiji, Abel Kolawole
AU - Akintelu, Sunday Adewale
AU - Adedapo, Adeyinka S.
N1 - Publisher Copyright:
© 2021 by the authors.
PY - 2022/12/15
Y1 - 2022/12/15
N2 - SARS-CoV-2 (Covid 19) continues to be a great threat to lives globally as it causes illnesses such as the common cold, severe acute respiratory syndrome and spreads easily among people. In this work, thirteen molecular compounds were studied via quantum chemical calculations, molecular docking, and dynamic simulation, and ADMET (absorption, distribution, metabolism, excretion, and toxicity). The obtained descriptors (Log P, HBA, HBD, and molecular weight) showed that the studied compounds have the ability to act as a drug. Thus, it was detected that all the studied selected compounds possess a better tendency to inhibit main coronavirus protease; however, compound C1 has a higher tendency to inhibit main coronavirus protease than the other compounds, including the standard (Chloroquine). ADMET properties of compound C1 proved that the predicted ADMET level was better than the ADMET properties of the referenced drug.
AB - SARS-CoV-2 (Covid 19) continues to be a great threat to lives globally as it causes illnesses such as the common cold, severe acute respiratory syndrome and spreads easily among people. In this work, thirteen molecular compounds were studied via quantum chemical calculations, molecular docking, and dynamic simulation, and ADMET (absorption, distribution, metabolism, excretion, and toxicity). The obtained descriptors (Log P, HBA, HBD, and molecular weight) showed that the studied compounds have the ability to act as a drug. Thus, it was detected that all the studied selected compounds possess a better tendency to inhibit main coronavirus protease; however, compound C1 has a higher tendency to inhibit main coronavirus protease than the other compounds, including the standard (Chloroquine). ADMET properties of compound C1 proved that the predicted ADMET level was better than the ADMET properties of the referenced drug.
KW - ADMET
KW - Chloroquine
KW - COVID-19
KW - DFT
KW - Docking
KW - Molecular dynamic simulation
KW - SARS-CoV-2
UR - http://www.scopus.com/inward/record.url?scp=85121108368&partnerID=8YFLogxK
U2 - 10.33263/BRIAC126.84928501
DO - 10.33263/BRIAC126.84928501
M3 - Article
AN - SCOPUS:85121108368
SN - 2069-5837
VL - 12
SP - 8492
EP - 8501
JO - Biointerface Research in Applied Chemistry
JF - Biointerface Research in Applied Chemistry
IS - 6
ER -
