In silico study: the antiglycation potency of aloin on the protein surface of human serum albumin

Asy’ari, Mukhammad; Kurniawati, Nurrizka; Aminin, Agustina Ln

doi:10.1088/1757-899x/509/1/012087

Cited by 1 publication

(2 citation statements)

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“…Molecular docking used protein target binding site to get the force interaction value of binding energy (binding affinity). 18 The binding site set through positive control grid docking with position on center (Å) X:-36.6 Y:-39.6 Z:34.8 and dimensions (Å) X:20.0 Y:20.0 Z:27.0. Compounds with ability to inhibit target protein on binding site like control showed similar ability with control.…”

Section: Analysis Compounds As Inhibitor Of 3clpro Receptormentioning

confidence: 99%

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The Potential of Antivirus Compounds in Gletang (Tridax procumbens Linn.) in Inhibiting 3CLpro Receptor of SARS-CoV-2 Virus by In Silico

Islamiati¹,

Suryani²,

Adawiyah³

et al. 2023

Pharmacogn J.

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SARS-CoV-2 virus has caused pandemic disease since the end of 2019. Virus transmission occurs through droplet and infects the host's respiratory tract rapidly. Viral propagation occurs through translation process of genome +ssRNA, then it being replicated forming some new body parts of virus and assemblied into virions that ready to infect. During the replication process, the translated viral genome in the form of polyprotein will be cut into smaller components by proteases, which one is 3CLpro. The presence of the 3CLpro receptor is used in drug development through in-silico molecular docking process to minimize failures before laboratory test. The antivirus compounds that used to inhibit the 3CLpro receptor are from gletang plant (Tridax procumbens Linn.). This study aim is to determine the value of binding affinity, the interaction between compounds and receptor, and the effect of drug components. The research was conducted by in-silico through the molecular docking process of 3CLpro receptor and antivirus compounds of gletang (Tridax procumbens Linn.), including betulinic acid, kaempferol and lignan. The results showed that the binding affinity of betulinic acid was -6.6 kcal/mol, kaempferol was -5.6 kcal/ mol and lignan was -5.4 kcal/mol. The interaction form of compounds and receptor was hydrogen bond, electrostatic, hydrophobic, and van der Waals. Compared to baicalein compound as a positive control with the value of binding affinity was -6.7 kcal/mol and its interaction with 3CLpro receptor, showed betulinic acid, kaempferol and lignan have smaller ability but they have the potential to inhibit the 3CLpro receptor.

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Section: Analysis Compounds As Inhibitor Of 3clpro Receptormentioning

confidence: 99%

“…19 The binding energy with more negative value had the stronger ligand ability to inhibit the protein activities. 18 The distance of compounds binding with 3CLpro receptor showed on the result of RMSD (Root Mean Square Deviation). RMSD value for baicalein compound as positive control was 1.24Å.…”

Section: Analysis Compounds As Inhibitor Of 3clpro Receptormentioning

confidence: 99%