Molecular docking and ADME properties of bioactive molecules against human acid-beta-glucosidase enzyme, cause of Gaucher’s disease

Vijayakumar, Sekar; Mathiyalagan, Sathiya; Praveenkumar, Arulmozhi; Prabhu, S.; Palani, M.; Ravichandran, Vinothkannan; Nallasamy, Parameswari

doi:10.1007/s40203-018-0039-3

Cited by 12 publications

(3 citation statements)

References 62 publications

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“…Absorption, distribution, metabolism, and excretion (ADME) properties are crucial to the development of new drugs [ 51 ]. ADME properties were calculated to screen higher quality molecules and identify whether the molecules have drug-formability [ 52 ]. The Quik Prop protocol was employed to predict the molecular ADME properties and evaluate the drug-like properties stated in the rule of five (RO5) [ 53 ].…”

Section: Methodsmentioning

confidence: 99%

Virtual Screening of Natural Chemical Databases to Search for Potential ACE2 Inhibitors

Yao¹

2022

Molecules

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The angiotensin-converting enzyme II (ACE2) is a multifunctional protein in both health and disease conditions, which serves as a counterregulatory component of RAS function in a cardioprotective role. ACE2 modulation may also have relevance to ovarian cancer, diabetes, acute lung injury, fibrotic diseases, etc. Furthermore, since the outbreak of the coronavirus disease in 2019 (COVID-19), ACE2 has been recognized as the host receptor of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The receptor binding domain of the SARS-CoV-2 S-protein has a strong interaction with ACE2, so ACE2 may be a potent drug target to prevent the virus from invading host cells for anti-COVID-19 drug discovery. In this study, structure- and property-based virtual screening methods were combined to filter natural product databases from ChemDiv, TargetMol, and InterBioScreen to find potential ACE2 inhibitors. The binding affinity between protein and ligands was predicted using both Glide SP and XP scoring functions and the MM-GBSA method. ADME properties were also calculated to evaluate chemical drug-likeness. Then, molecular dynamics (MD) simulations were performed to further explore the binding modes between the highest-potential compounds and ACE2. Results showed that the compounds 154-23-4 and STOCK1N-07141 possess potential ACE2 inhibition activities and deserve further study.

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Section: Methodsmentioning

confidence: 99%

Virtual Screening of Natural Chemical Databases to Search for Potential ACE2 Inhibitors

Yao¹

2022

Molecules

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“…It is frequently used to estimate the recognized geometry complex of a protein and ligand. 80 In virtual screening analysis, the docking method is often castoff in combination with energy and scoring functions for visualizing the interaction of ligand. The ultimate goal of fine docking is to find the discrepancy between lot sorts of accurate and false solutions.…”

Section: Molecular Dockingmentioning

confidence: 99%

Cyanobacterial metabolites as novel drug candidates in corona viral therapies: A review

Prabhu

Vijayakumar

Praseetha

2022

Chronic Diseases and Translational Medicine

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Most of the medical and nonmedical research labs, all around the world, are racing against time to produce an effective vaccine or an antiviral medicine for coronavirus disease 2019 (COVID‐19). Conventional medicines and novel nano‐materials including chemical and herbal‐based compounds are all into positive trials toward coronaviruses and other pandemic infections. Among them, natural immune boosters have attracted physicians because of their longevity and reliability for fewer side effects. This is a review article with a detailed picture of an unexplored antiviral source with maximum potency in curing viral infections. Cyanobacteriae have been known for centuries and are rich in secondary metabolites of proteins, biopeptides, and polysaccharides for prominent antiviral action against chest infections. But detailed exploratory research is required to purify, scale‐up, and commercialize the pharmacologically active agents from these drug reserves.

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“…These molecules were identified and selected with the help of previous research findings. Later, the identified molecules were obtained from chemical database and some were drawn in Maestro v10.2 [41].…”

Section: Biological Datamentioning

confidence: 99%

Molecular modeling studies of repandusinic acid as potent small molecule for hepatitis B virus through molecular docking and ADME analysis

Vijayakumar¹,

Sekar²,

Praveenkumar³

et al. 2019

Quant. Biol.

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Background: Hepatitis B virus (HBV) has affected over 300 million people worldwide which causes to induce mostly liver disease and liver cancer. It is a member of the family Hepadnaviridae which is a small DNA virus with unusual characters like retroviruses. Generally, hepatoprotective drugs provoke some side effects in human beings. For the reason, this study aims to identify alternative drug molecules from the natural source of medicinal plants with smaller quantity of side effects than those conventional drugs in treating HBV. Methods: We developed computational methods for calculating drug and target binding resemblance using the Maestro v10.2 of Schrodinger suite. The target and ligand molecules were obtained from recognized databases. Ligand molecules of 40 phytoconstituents were retrieved from variety of plants after we executed crucial analyses such as molecular docking and absorption, distribution, metabolism, and excretion (ADME) analysis. Results: In the docking analysis, the natural analogues repandusinic acid showed better docking scores of-14.768 with good binding contacts. The remaining bioactive molecules corilagin, furosin, nirurin, iso-quercetin and gallocatechin also showed better docking scores. Conclusion: This computational analysis reveals that repandusinic acid is a suitable drug candidate for HBV. Therefore, we recommend that this analogue is suitable in further exploration using in vitro studies.

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Molecular docking and ADME properties of bioactive molecules against human acid-beta-glucosidase enzyme, cause of Gaucher’s disease

Cited by 12 publications

References 62 publications

Virtual Screening of Natural Chemical Databases to Search for Potential ACE2 Inhibitors

Virtual Screening of Natural Chemical Databases to Search for Potential ACE2 Inhibitors

Cyanobacterial metabolites as novel drug candidates in corona viral therapies: A review

Molecular modeling studies of repandusinic acid as potent small molecule for hepatitis B virus through molecular docking and ADME analysis

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