In Silico Investigation of Echinodermata Secondary Metabolites as Human Immunodeficiency Virus Type 1 (Hiv-1) Reverse Transcriptase Inhibitors

Nazwir, Nurrahma; Yanuar, Arry; Syahdi, Rezi Riadhi

doi:10.22159/ijap.2020.v12s1.ff006

Cited by 4 publications

(2 citation statements)

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…By lowering the number of samples needed for in vitro and in vivo experiments, in silico studies could provide useful research data and minimize drug development expenses [12]. The diketone groups were modified into pyrazole rings with various substitutions (R2).…”

Section: Designing Of Ligandsmentioning

confidence: 99%

Investigation of Anti-Sars Cov-2 Activity of Some Tetrahydro Curcumin Derivatives: An in Silico Study

et al. 2023

View full text Add to dashboard Cite

Objective: In the current study, an in silico approach has been utilized to investigate the anti-SARS CoV 2 activity of some derivatives of Tetrahydro curcumin (THC), a curcumin metabolite. Methods: BioVia Draw 2017 was used to design 168 THC derivatives. All of the derivatives were docked using Maestro Schrodinger programme. Depending on the docking score, the ADME, drug-likeness, and toxicity prediction of a few THC derivatives were conducted. Results: 168 THC derivatives were designed. 14 derivatives exhibited a better binding score than Remdesivir. All 14 derivatives' pharmacokinetic characteristics were discovered to be within the acceptable range. Lipinski's rule of five was violated by all derivatives, including the reference drug, yet they all stayed within the recommended range. The greatest docking score among the 14 derivatives was displayed by Structure 21. A study on molecular dynamic (MD) stimulation showed that the protein-ligand complex was relatively stable. Toxicity prediction showed that 14 derivatives were non-hepatotoxic, non-cytotoxic, immunotoxic (except S21), non-mutagenic (except S31) and half of the developed structures were carcinogenic, while the other half, including the standard drug, was non-carcinogenic. Conclusion: Among 168 THC derivatives, 14 derivatives exhibited better binding score than the reference drug. For all 14 derivatives, pharmacokinetic, drug-likeness, and toxicity prediction were found to be satisfactory. It was discovered that the protein-ligand complex was thermodynamically stable. All 14 compounds present exciting prospects for further in vitro and in vivo investigation.

show abstract

Section: Designing Of Ligandsmentioning

confidence: 99%

Investigation of Anti-Sars Cov-2 Activity of Some Tetrahydro Curcumin Derivatives: An in Silico Study

et al. 2023

View full text Add to dashboard Cite

show abstract

“…In silico screening was performed using Vina and AutoDock 4.2 docking program [13][14][15][16][17]. The ligands were allowed to have flexible rotational bonds, while the protein was kept rigid.…”

Section: Vina and Autodock 42mentioning

confidence: 99%

In Silico Identification of Apobec3b Small Molecule Inhibitors From DTP-Nci Libraries

Mohamed

Jusril

Adenan³

et al. 2021

Int J App Pharm

View full text Add to dashboard Cite

Objective: APOBEC3B (A3B) enzyme causes C-to-T or C-to-G somatic alteration in the cancer genome, leading to the evolution of a broad spectrum of human cancers. The present study aims to identify A3B small molecule inhibitors using a top-down approach via pharmacoinformatic virtual screening. Methods: Virtual screening of 2951 drug-alike molecules with diversified structures from the National Cancer Institute Development Therapeutics Program (DTP-NCI) compounds library was performed using GOLD and AutoDock Vina docking programs against the 3D structure of A3B (PDB ID: 5TD5). Results: Amongst the docked compounds, Nordracorubin, NSC641233 and Raloxifene hydrochloride showed the most potent binding affinities towards A3B on both Autodock/Vina and GOLD. Several significant similarities were observed between A3B and the three hits, including hydrogen bonds and pi-pi stacking. The three compounds also exhibited interaction with the centralized zinc cofactor and amino acid residues that directly contribute the deaminase activity of A3B enzyme. Conclusion: We hypothesize that the findings from this study could significantly shorten the quest for novel molecules against the A3B after confirmation with subsequent in vitro and in vivo studies in the near future.

show abstract

Investigating the effect of chemical structures on water sorption and diffusion in amine-cured epoxy resins by molecular dynamics simulations

Afsharhashemkhani,

Jamal-Omidi

2024

Computational Materials Science

View full text Add to dashboard Cite

In Silico Investigation of Echinodermata Secondary Metabolites as Human Immunodeficiency Virus Type 1 (Hiv-1) Reverse Transcriptase Inhibitors

Cited by 4 publications

References 21 publications

Investigation of Anti-Sars Cov-2 Activity of Some Tetrahydro Curcumin Derivatives: An in Silico Study

Investigation of Anti-Sars Cov-2 Activity of Some Tetrahydro Curcumin Derivatives: An in Silico Study

In Silico Identification of Apobec3b Small Molecule Inhibitors From DTP-Nci Libraries

Investigating the effect of chemical structures on water sorption and diffusion in amine-cured epoxy resins by molecular dynamics simulations

Contact Info

Product

Resources

About