In silico Anti-malaria Activity of Quinolone Compounds against Plasmodium falciparum Dihydrofolate Reductase (pfDHFR)

Breast cancer has consistently been a global challenge that is prevalent among women. There is a continuous increase in the high number of women mortality rates because of breast cancer and affecting nations at all modernization levels. Women with high-risk factors, including hereditary, obesity, and menopause, have the possibility of developing breast cancer growth. With the advent of radiotherapy, chemotherapy, hormone therapy, and surgery in breast cancer treatment, breast cancer survivors have increased. Also, the design and development of drugs targeting therapeutic enzymes effectively treat the tumour cells early. However, long-term use of anticancer drugs has been linked to severe side effects. This research aims to develop potential drug candidates from Moringa oleifera, which could serve as anticancer agents. In silico analysis using Schrödinger Molecular Drug Discovery Suite and SWISS ADME was employed to determine the therapeutic potential of phytochemicals from M oleifera against breast cancer via molecular docking, pharmacokinetic parameters, and drug-like properties. The result shows that rutin, vicenin-2, and quercetin-3-O-glucoside have the highest binding energy of −7.522, −6.808, and −6.635 kcal/mol, respectively, in the active site of BRCA-1. The essential amino acids involved in the protein-ligand interaction following active site analysis are ASN 1678, ASN 1774, GLY 1656, LEU 1657, GLN 1779, LYS 1702, SER 1655, PHE 1662, ARG 1699, GLU 1698, and VAL 1654. Thus, we propose that bioactive compounds from M oleifera may be potential novel drug candidates in the treatment of breast cancer.

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“…The ligands were prepared using the LigPrep module of Glide tool by using the OPLS 2005 force field. 24 …”

Section: Methodsmentioning

confidence: 99%

Anticancer Potential of Moringa oleifera on BRCA-1 Gene: Systems Biology

Balogun

Buliaminu

Chukwudozie

et al. 2021

Bioinform Biol Insights

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“…In the LigPrep module, the compounds were minimized by Optimized Potentials for Liquid Simulations (OPLS3) force field. A single low energy ring confirmation per ligand was generated and the optimized ligands were used for docking analysis (Balogun et al, 2020).…”

Section: Ligand Preparationmentioning

confidence: 99%

“…The maestro11.5 interface was used to view the 3D structure of SARS-CoV-2 nucleocapsid spike glycoprotein. The protein was prepared according to Balogun et al (2020).…”

Section: Protein Preparationmentioning

confidence: 99%

“…The phytochemicals of P. dulcis were docked into the active site of the protein according to extra precision mode (X-P) alongside sampling of the ligands as none refine only. The ligand interaction tool was used to view the ligand interaction with the amino acid residues at the binding pocket of the protein (Balogun et al, 2020).…”

Section: Molecular Docking Using Glide Toolmentioning

confidence: 99%

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SARS-COV-2 Spike Glycoprotein as Inhibitory Target for Insilico Screening of Natural Compounds

Omoboyowa

Balogun

Chukwudozie

et al. 2021

Preprint

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Coronavirius disease 2019 (Covid-19) pandemic caused by SARS-Cov-2 has raised global health concern without approved drug for management of this lie threatening disease. The aim of this study was to predict the inhibitory potential of quercetin-3-o-rutinoside against SARS-Cov-2 spike glycoprotein. Targeting the SARS-Cov-2 spike protein from angiotensin converting enzyme 2 complex (pdb: 6lzg) is gaining importance. In this study, in silico computational relationship between plant-derived natural drug and spike glycoprotein was predicted. The results were evaluated based on glide (Schrodinger) dock score. Among the five (5) screened compounds, quercetin-3-o-rutinoside has the best docking score (-9.296) with the target. Molecular dynamic (MD) simulation study was performed for 1000ps to confirm the stability behavior of the spike protein and quercetin-3-o-rutinoside complex. The MD simulation study validated the stability of quercetin-3-o-rutinoside in the spike protein binding pocket as potent inhibitor.

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“…oleifera have been used in the treatment of several chronic diseases including hypercholesterolemia, high blood pressure, diabetes, insulin resistance, non-alcoholic liver disease, cancer, and inflammation [16]. Bioactive compounds of M. oleifera shows inhibitory potential against cancerous cell line by inhibiting proliferation of carcinoma cells and malignant astrocytoma cells [17] [18]. In this study, in silico analysis via: molecular docking and pharmacokinetic profiles were employed to screen the library of bioactive compounds from M .…”

Section: Introductionmentioning

confidence: 99%

Anti-cancer Potential ofMoringa oleiferaon BRCA1 Gene: Systems Biology

Balogun

Buliaminu

Chukwudozie

et al. 2020

Preprint

Self Cite

View full text Add to dashboard Cite

Breast Cancer has always been a global challenge that is prevalent among women. There is a continuous increase in the high number of women mortality rates as a result of breast cancer and affecting countries at all levels of modernization. Women with high-risk factors including hereditary, obesity, and menopause have the possibility of developing breast cancer. With the advent of radiotherapy, chemotherapy, hormone therapy, and surgery in the treatment of breast cancer, there has an increased number of breast cancer survivors. Also, the design and development of drugs targeting therapeutic enzymes are helping to effectively treat the tumor cells at an early stage. However, long term use of anti-cancer drugs has been linked to severe side effects. This research aims to develop potential drug candidates from Moringa oleifera which could serve as anti-cancer agents. In silico analysis using Schrödinger Molecular Drug Discovery Suite and SWISS ADME was employed to determine the therapeutic potential of phytochemicals from M. oleifera against breast cancer via molecular docking, pharmacokinetic parameters, and drug-like properties. The result shows that Rutin, Vicenin-2, and Quercetin-3-O-glucoside have the highest binding energy of −7.522, −6.808, −6.635kcal/mol respectively in the active site of BRCA1. The essential amino acids involved in the protein-ligand interaction following active site analysis are ASN 1678, ASN 1774, GLY 1656, LEU 1657, GLN 1779, LYS 1702, SER 1655, PHE 1662, ARG 1699, GLU 1698, and VAL 1654. Thus, we propose that bioactive compounds from M. oleifera may be potential hit drug candidates against breast cancer.

show abstract

In silico Anti-malaria Activity of Quinolone Compounds against Plasmodium falciparum Dihydrofolate Reductase (pfDHFR)

Cited by 11 publications

References 9 publications

Anticancer Potential of Moringa oleifera on BRCA-1 Gene: Systems Biology

Anticancer Potential of Moringa oleifera on BRCA-1 Gene: Systems Biology

SARS-COV-2 Spike Glycoprotein as Inhibitory Target for Insilico Screening of Natural Compounds

Anti-cancer Potential ofMoringa oleiferaon BRCA1 Gene: Systems Biology

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