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Article ; Online: Coumarin-based combined computational study to design novel drugs against Candida albicans.

Maurya, Akhilesh Kumar / Mishra, Nidhi

2022 Volume 60, Issue 12, Page(s) 1201–1207

Abstract: Candida species cause the most prevalent fungal illness, candidiasis. Candida albicans is known to cause bloodstream infections. This species is a commensal bacterium, but it can cause hospital-acquired diseases, particularly in COVID-19 patients with ... ...

Abstract	Candida species cause the most prevalent fungal illness, candidiasis. Candida albicans is known to cause bloodstream infections. This species is a commensal bacterium, but it can cause hospital-acquired diseases, particularly in COVID-19 patients with impaired immune systems. Candida infections have increased in patients with acute respiratory distress syndrome. Coumarins are both naturally occurring and synthetically produced. In this study, the biological activity of 40 coumarin derivatives was used to create a three-dimensional quantitative structure activity relationship (3D-QSAR) model. The training and test minimum inhibitory concentration values of C. albicans active compounds were split, and a regression model based on statistical data was established. This model served as a foundation for the creation of coumarin derivative QSARs. This is a unique way to create new therapeutic compounds for various ailments. We constructed novel structural coumarin derivatives using the derived QSAR model, and the models were confirmed using molecular docking and molecular dynamics simulation.
MeSH term(s)	Humans ; Candida albicans ; Molecular Docking Simulation ; COVID-19 ; Coumarins/pharmacology ; Coumarins/chemistry ; Quantitative Structure-Activity Relationship ; Candidiasis ; Antifungal Agents/pharmacology ; Antifungal Agents/chemistry
Chemical Substances	Coumarins ; Antifungal Agents
Language	English
Publishing date	2022-11-10
Publishing country	Korea (South)
Document type	Journal Article
ZDB-ID	2012399-1
ISSN	1976-3794 ; 1225-8873
ISSN (online)	1976-3794
ISSN	1225-8873
DOI	10.1007/s12275-022-2279-5
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Article ; Online: Coumarin-based combined computational study to design novel drugs against Candida albicans

Maurya, Akhilesh Kumar / Mishra, Nidhi

J Microbiol.. 2022 Dec., v. 60, no. 12 p.1201-1207

2022

Abstract	Candida species cause the most prevalent fungal illness, candidiasis. Candida albicans is known to cause bloodstream infections. This species is a commensal bacterium, but it can cause hospital-acquired diseases, particularly in COVID-19 patients with impaired immune systems. Candida infections have increased in patients with acute respiratory distress syndrome. Coumarins are both naturally occurring and synthetically produced. In this study, the biological activity of 40 coumarin derivatives was used to create a three-dimensional quantitative structure activity relationship (3D-QSAR) model. The training and test minimum inhibitory concentration values of C. albicans active compounds were split, and a regression model based on statistical data was established. This model served as a foundation for the creation of coumarin derivative QSARs. This is a unique way to create new therapeutic compounds for various ailments. We constructed novel structural coumarin derivatives using the derived QSAR model, and the models were confirmed using molecular docking and molecular dynamics simulation.
Keywords	COVID-19 infection ; Candida albicans ; acute respiratory distress syndrome ; bacteria ; bioactive properties ; blood flow ; candidiasis ; coumarin ; fungi ; minimum inhibitory concentration ; models ; molecular dynamics ; quantitative structure-activity relationships ; regression analysis ; therapeutics
Language	English
Dates of publication	2022-12
Size	p. 1201-1207.
Publishing place	The Microbiological Society of Korea
Document type	Article ; Online
ZDB-ID	2012399-1
ISSN	1976-3794 ; 1225-8873
ISSN (online)	1976-3794
ISSN	1225-8873
DOI	10.1007/s12275-022-2279-5
Database	NAL-Catalogue (AGRICOLA)

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Article: Role of lupeol in chemosensitizing therapy-resistant prostate cancer cells by targeting MYC, β-catenin and c-FLIP: in silico and in vitro studies.

Maurya, Santosh Kumar / Fatma, Homa / Maurya, Akhilesh Kumar / Mishra, Nidhi / Siddique, Hifzur R

In silico pharmacology

2022 Volume 10, Issue 1, Page(s) 16

Language	English
Publishing date	2022-09-04
Publishing country	Germany
Document type	Journal Article
ZDB-ID	2702993-1
ISSN	2193-9616
ISSN	2193-9616
DOI	10.1007/s40203-022-00131-3
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Article ; Online: In silico

Maurya, Akhilesh Kumar / Mishra, Nidhi

Journal of biomolecular structure & dynamics

2020 Volume 39, Issue 18, Page(s) 7306–7321

Abstract: Coronavirus Disease (COVID-19) is recently declared pandemic (WHO) caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). The virus was named Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), (Coronavirus Disease 2019). ... ...

Abstract	Coronavirus Disease (COVID-19) is recently declared pandemic (WHO) caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). The virus was named Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), (Coronavirus Disease 2019). Currently, there is no specific drug for the therapy of COVID-19. So, there is a need to develop or find out the new drug from the existing to cure the COVID-19. Identification of a potent inhibitor of Methyltransferase, Endoribonuclease, Phosphatase and Main Protease enzymes of SARS CoV-2 by coumarin derivatives using
MeSH term(s)	COVID-19 ; Coumarins ; Endoribonucleases ; Humans ; Methyltransferases ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Peptide Hydrolases ; Phosphoric Monoester Hydrolases ; Protease Inhibitors/pharmacology ; SARS-CoV-2
Chemical Substances	Coumarins ; Protease Inhibitors ; Methyltransferases (EC 2.1.1.-) ; Endoribonucleases (EC 3.1.-) ; Phosphoric Monoester Hydrolases (EC 3.1.3.2) ; Peptide Hydrolases (EC 3.4.-)
Keywords	covid19
Language	English
Publishing date	2020-08-24
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2020.1808075
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Article ; Online: Myricetin 3-rhamnoside retards the proliferation of hormone-independent breast cancer cells by targeting hyaluronidase.

Singh, Shilpi / Maurya, Akhilesh Kumar / Meena, Abha / Mishra, Nidhi / Luqman, Suaib

Journal of biomolecular structure & dynamics

2023 , Page(s) 1–12

Abstract: Breast cancer is the second-leading cause of cancer-related death in women and the most often diagnosed malignancy. As the majority of chemotherapeutic medications are associated with recurrence, drug resistance, and side effects, scientists are shifting ...

Abstract	Breast cancer is the second-leading cause of cancer-related death in women and the most often diagnosed malignancy. As the majority of chemotherapeutic medications are associated with recurrence, drug resistance, and side effects, scientists are shifting to beneficial agents for prevention and treatment, such as natural molecules. Myricetin 3-rhamnoside, a natural flavonol glycoside is known for diverse pharmacological activities but fewer reports describe the antiproliferative ability. The study aims to investigate the antiproliferative efficacy and target [hyaluronidase (HYAL) and ornithine decarboxylase (ODC), two poor breast cancer prognostic markers] modulatory potential of myricetin 3-rhamnoside on breast cancer cell lines using cytotoxicity assays and
Language	English
Publishing date	2023-09-21
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2023.2256872
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Article ; Online: Development of QSAR model using machine learning and molecular docking study of polyphenol derivatives against obesity as pancreatic lipase inhibitor.

Modanwal, Shristi / Maurya, Akhilesh Kumar / Mishra, Saurav Kumar / Mishra, Nidhi

Journal of biomolecular structure & dynamics

2022 Volume 41, Issue 14, Page(s) 6569–6580

Abstract: In developed countries and developing countries, obesity/overweight is considered a major problem, in fact, it is now recognized as a major metabolic disorder. Additionally, obesity is connected with other metabolic diseases, including cardiovascular ... ...

Abstract	In developed countries and developing countries, obesity/overweight is considered a major problem, in fact, it is now recognized as a major metabolic disorder. Additionally, obesity is connected with other metabolic diseases, including cardiovascular disorders, type 2 diabetes, some types of cancer, etc. Therefore, the development of novel drugs/medications for obesity is essential. The best target for treating obesity is Pancreatic Lipase (PL), it breaks 50-70% triglycerides into monoglycerol and free fatty acids.The major aim of this in silico study is to generate a QSAR model by using Multiple Linear Regression (MLR) and to inhibit pancreatic lipase by polyphenol derivatives mainly flavonoids, plant secondary metabolites shows good inhibitory activity against PL, maybe with less unpleasant side effects.In this in silico study, a potent inhibitor was found through calculating drug likness, QSAR (Quantitative structure-activity relationship) and molecular docking. The docking was performed in Maestro 12.0 and the ADME (absorption, distribution, metabolism, and excretion) properties (drug-likeness) of compounds/ligands were predicted by the Qikprop module of Maestro 12.0. The QSAR model was developed to show the relationship between the chemical/structural properties and the compound's biological activity. We have found the best interaction between pancreatic lipase and flavonoids. The best docked compound is Epigallocatechin 3,5,-di-O-gallate with docking score -10.935 kcal/mol .All compounds also show drug-likeness activity.The developed model has satisfied all internal and external validation criteria and has square correlation coefficient (r2) 0.8649, which shows its predictive ability and has good acceptability, predictive ability, and statistical robustness.Communicated by Ramaswamy H. Sarma.
Language	English
Publishing date	2022-08-10
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2022.2109753
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Article ; Online: Myricitrin from bayberry as a potential inhibitor of cathepsin-D: Prospects for squamous lung carcinoma prevention.

Singh, Shilpi / Maurya, Akhilesh Kumar / Meena, Abha / Mishra, Nidhi / Luqman, Suaib

Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association

2023 Volume 179, Page(s) 113988

Abstract: Cathepsin-D (CATD) inhibitors' design and development drawn interest due to their potential therapeutic applications in managing different cancer types, including lung cancer. This study investigated myricitrin, a flavonol-3-O-rhamnoside, for its binding ...

Abstract	Cathepsin-D (CATD) inhibitors' design and development drawn interest due to their potential therapeutic applications in managing different cancer types, including lung cancer. This study investigated myricitrin, a flavonol-3-O-rhamnoside, for its binding affinity to CATD. Molecular docking experiments revealed a strong binding affinity (-7.8 kcal/mol). Molecular dynamics (MD) simulation confirmed the complex's stability, while enzyme activity studies showed inhibitory concentration (IC
MeSH term(s)	Humans ; Myrica/metabolism ; Molecular Docking Simulation ; Cathepsin D/chemistry ; Cathepsin D/metabolism ; Lung Neoplasms ; Carcinoma, Squamous Cell ; Lung/metabolism
Chemical Substances	myricitrin (5Z0ZO61WPJ) ; Cathepsin D (EC 3.4.23.5)
Language	English
Publishing date	2023-08-14
Publishing country	England
Document type	Journal Article
ZDB-ID	782617-5
ISSN	1873-6351 ; 0278-6915
ISSN (online)	1873-6351
ISSN	0278-6915
DOI	10.1016/j.fct.2023.113988
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Article ; Online: Arthonia tavaresii Grube & Hafellner, a lichenicolous species on Pyrenula from India

Gaurav K Mishra / Akhilesh Kumar Maurya / Siljo Joseph

G-Journal of Environmental Science and Technology, Vol 9, Iss 1 &

2021 Volume 2

Abstract: The present paper deals with a new record of lichenicolous fungus Arthonia tavaresii Grube & Hafellner inhabiting the lichen Pyrenula sp. from India. A brief description, distribution, and ecology of species are provided. ...

Abstract	The present paper deals with a new record of lichenicolous fungus Arthonia tavaresii Grube & Hafellner inhabiting the lichen Pyrenula sp. from India. A brief description, distribution, and ecology of species are provided.
Keywords	Lichen parasite ; Ascomycota ; Taxonomy ; India ; Environmental sciences ; GE1-350
Language	English
Publishing date	2021-12-01T00:00:00Z
Publisher	Grace and Peace Welfare Society
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Narirutin downregulates lipoxygenase-5 expression and induces G0/G1 arrest in triple-negative breast carcinoma cells.

Singh, Shilpi / Maurya, Akhilesh Kumar / Meena, Abha / Mishra, Nidhi / Luqman, Suaib

Biochimica et biophysica acta. General subjects

2023 Volume 1867, Issue 6, Page(s) 130340

Abstract: Background: Triple-negative breast cancer (TNBC) accounts for 20% of breast cancer that does not express HER2, progesterone and estrogen receptors. It is associated with a high mortality rate, morbidity, metastasis, recurrence, poor prognosis and ... ...

Abstract	Background: Triple-negative breast cancer (TNBC) accounts for 20% of breast cancer that does not express HER2, progesterone and estrogen receptors. It is associated with a high mortality rate, morbidity, metastasis, recurrence, poor prognosis and resistance to chemotherapy. Lipoxygenase-5 (LOX-5), cyclooxygenase-2 (COX-2), cathepsin-D (CATD), ornithine decarboxylase (ODC) and dihydrofolate reductase (DHFR) are involved in breast cancer carcinogenesis; hence, there is a pressing need to identify novel chemicals that targets these enzymes. Narirutin, a flavanone glycoside abundantly present in citrus fruits, is reported to have immune-modulatory, anti-allergic and antioxidant potential. Still, the cancer chemopreventive mechanism against TNBC has not been explored. Methods: In vitro experiments, enzyme activity, expression analysis, molecular docking and MD simulation were carried out. Results: Narirutin suppressed the growth of MDA-MB-231 and MCF-7 in a dose-proportional manner. The pronounced effect with >50% inhibition was observed in SRB and MTT assays for MDAMB-231 cells. Unexpectedly, narirutin suppressed the proliferation of normal cells (24.51%) at 100 μM. Further, narirutin inhibits the activity of LOX-5 in cell-free (18.18 ± 3.93 μM) and cell-based (48.13 ± 7.04 μM) test systems while moderately affecting COX-2, CATD, ODC and DHFR activity. Moreover, narirutin revealed a down-regulation of LOX-5 expression with a fold change of 1.23. Besides, MD simulation experiments confirm that narirutin binding forms a stable complex with LOX-5 and improves the stability and compactness of LOX-5. In addition, the prediction analysis demonstrates that narirutin could not cross the blood-brain barrier and did not act as an inhibitor of different CYPs. Conclusions and significance: Narirutin could be a potent cancer chemopreventive lead for TNBC, further paving the way for synthesizing novel analogues.
MeSH term(s)	Humans ; Triple Negative Breast Neoplasms/metabolism ; Lipoxygenase/therapeutic use ; Cyclooxygenase 2 ; Molecular Docking Simulation ; Flavanones/pharmacology ; Ornithine Decarboxylase
Chemical Substances	Lipoxygenase (EC 1.13.11.12) ; Cyclooxygenase 2 (EC 1.14.99.1) ; Flavanones ; Ornithine Decarboxylase (EC 4.1.1.17)
Language	English
Publishing date	2023-03-02
Publishing country	Netherlands
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	60-7
ISSN	1872-8006 ; 1879-2596 ; 1879-260X ; 1879-2642 ; 1879-2618 ; 1879-2650 ; 0006-3002 ; 0005-2728 ; 0005-2736 ; 0304-4165 ; 0167-4838 ; 1388-1981 ; 0167-4889 ; 0167-4781 ; 0304-419X ; 1570-9639 ; 0925-4439 ; 1874-9399
ISSN (online)	1872-8006 ; 1879-2596 ; 1879-260X ; 1879-2642 ; 1879-2618 ; 1879-2650
ISSN	0006-3002 ; 0005-2728 ; 0005-2736 ; 0304-4165 ; 0167-4838 ; 1388-1981 ; 0167-4889 ; 0167-4781 ; 0304-419X ; 1570-9639 ; 0925-4439 ; 1874-9399
DOI	10.1016/j.bbagen.2023.130340
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Article ; Online: Narirutin. A flavonoid found in citrus fruits modulates cell cycle phases and inhibits the proliferation of hormone-refractory prostate cancer cells by targeting hyaluronidase.

Singh, Shilpi / Maurya, Akhilesh Kumar / Meena, Abha / Mishra, Nidhi / Luqman, Suaib

Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association

2023 Volume 174, Page(s) 113638

Abstract: Narirutin is a dietary flavanone found in lemons, oranges, passion fruit, bergamot and grapefruit. It possesses anti-allergic, cardioprotective, neuroprotective, hepatoprotective potential, and its enriched fraction suppresses the growth of prostate ... ...

Abstract	Narirutin is a dietary flavanone found in lemons, oranges, passion fruit, bergamot and grapefruit. It possesses anti-allergic, cardioprotective, neuroprotective, hepatoprotective potential, and its enriched fraction suppresses the growth of prostate cancer cells; however, there is currently no information on the chemopreventive potential of narirutin alone against hormone-refractory prostate cancer cells (PC-3) and its mode of action. Thus, the chemopreventive possibility of narirutin was investigated in PC-3 cells by utilising cytotoxicity assays. Further, a mechanism was deduced targeting hyaluronidase, an early-stage diagnosis marker, by cell-free, cell-based and in silico studies. The results indicate that narirutin reduced the viability of PC-3 cells with the inhibitory concentration range of 66.87-59.80 μM. It induced G0/G1 phase arrest with a fold change of 1.12. Besides, it increased the generation of reactive oxygen species (ROS) with a fold change of 1.34 at 100 μM. Narirutin inhibited hyaluronidase's activity in cell-free (11.17 μM) and cell-based assays (67.23 μM) and showed a strong binding interaction with hyaluronidase. Finally, the MD simulation analysis supported the idea that narirutin binding enhanced compactness and stability and created a stable complex with hyaluronidase. In addition, ADMET prediction indicates that it is a non-toxic, non-CYPs inhibitor and thus didn't alter the metabolism. The results reveal that narirutin may be a potential chemopreventive agent for hormone-resistant prostate cancer cells in addition to offering data for supporting diet-based nutraceutical agents to prevent prostate cancer.
MeSH term(s)	Humans ; Male ; Flavonoids ; Citrus ; Hyaluronoglucosaminidase ; Fruit/metabolism ; Prostatic Neoplasms/metabolism ; Cell Division ; Flavanones/pharmacology ; Hormones ; Cell Proliferation ; Cell Line, Tumor ; Apoptosis
Chemical Substances	narirutin (06M5EAT0YC) ; Flavonoids ; Hyaluronoglucosaminidase (EC 3.2.1.35) ; Flavanones ; Hormones
Language	English
Publishing date	2023-01-25
Publishing country	England
Document type	Journal Article
ZDB-ID	782617-5
ISSN	1873-6351 ; 0278-6915
ISSN (online)	1873-6351
ISSN	0278-6915
DOI	10.1016/j.fct.2023.113638
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