PASS-assisted exploration of new therapeutic potential of natural products

Goel, Rajesh Kumar; Singh, Damanpreet; Lagunin, Alexey; Poroikov, Vladimir

doi:10.1007/s00044-010-9398-y

Cited by 158 publications

(83 citation statements)

References 20 publications

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“…In essence, a compound can be interpreted as having a biological activity only if the Pa > Pi. 63 Thus, the results (Table 5) shows that piper philippinin VI is found to possess antineoplastic activities towards lymphoma and solid tumours. Most importantly, it was found to possess antineoplastic activity towards lung cancer especially NSCLC.…”

Section: Interaction Studies Of Piperphilippinin VImentioning

confidence: 99%

“…PASS algorithm has been employed as a potential tool for the prediction of biological activity spectra of synthetic as well as natural products. 63 It predicts the activity of the compound on the basis of probable activity (Pa) and probable inactivity (Pi) values. The Pa and Pi values ranges from 0.000 to 1.000.…”

Section: Interaction Studies Of Piperphilippinin VImentioning

confidence: 99%

See 1 more Smart Citation

Exploring Novel ALK Inhibitors Using Energy Based Pharmacophore Mapping and High Throughput Virtual Screening

James¹,

Surana²,

Thigale³

et al. 2018

IJPER

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Introduction: Recent years has witnessed major paradigm shifts in the treatment of NSCLC with the emergence of biomarkers and targeted therapies. Most importantly, ALK is a validated biomarker and its inhibition using targeted therapies have had significant effects on patients suffering from NSCLC. However, emergence of drug resistance has limited the usage of these agents in the patients. Objective: In the present objective, e-pharmacophore based virtual screening was employed to discover potent ALK inhibitors from a natural compound database, TIPdb. Result: Screening of TIPdb using the e-pharmacophore model (DDRRR) retrieved 1000 hits. The docking procedures and ADME analysis led to the identification of piperphilippinin VI as the best hit. Further interaction analysis showed that piperphilippinin VI exhibited crucial interactions with kinase domain of the protein, which is the major targeting site for ALK inhibitors. Note that, PASS prediction analysis highlighted the presence of anti-neoplastic activity of the hit molecule towards lung cancer in particular NSCLC. Conclusion: The comprehensive analysis of the present study shows that, piperphilippinin VI has higher binding affinity, low toxicity profiles and increased CNS activity. We believe that these observations are of immense importance in the rational designing of a novel and potent ALK inhibitors from natural sources.

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Section: Interaction Studies Of Piperphilippinin VImentioning

confidence: 99%

Section: Interaction Studies Of Piperphilippinin VImentioning

confidence: 99%

Exploring Novel ALK Inhibitors Using Energy Based Pharmacophore Mapping and High Throughput Virtual Screening

James¹,

Surana²,

Thigale³

et al. 2018

IJPER

View full text Add to dashboard Cite

show abstract

“…The structures of the selected compounds in DrugBank were compared using the software PASS (www.way2drug.com/passonline) [16] against anti-protozoal compounds and those most similar is selected. The cutoff was set as the score given for drugs commonly used in treatment of leishmaniasis and other diseases caused by protozoan parasites such as Plasmodium, Trypanosoma cruzi and Toxoplasma gondii.…”

Section: In Silico Identification Of Drugs With Potential Antileishmamentioning

confidence: 99%

“…In addition, an alignment of the Leishamnia proteins with the DrugBank targets was performed using BLAST (http://blast.ncbi.nlm.nih. gov/) [16]; then, the targets that showed the highest similarity with Leishmania proteins were selected and a list of the corresponding targets of selected compounds was obtained. Compounds with potential anti-Leishmania activity were selected according to an affinity cutoff higher than 0.8.…”

Section: In Silico Identification Of Drugs With Potential Antileishmamentioning

confidence: 99%

In Silico Screening of Potential Drug with Antileishmanial Activty and Validation of their Activity by in Vitro and in Vivo Studies

Mesa¹,

Blandón²,

Muñoz³

et al. 2015

JCCE

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Abstract:The research on discovery and development of new treatments for cutaneous leishmaniasis has been declared as priority. Using bioinformatics approaches, this study aimed to identify antileishmanial activity in drugs that are currently used as anti-inflammatory and wound healing by such anti-Leishmania activity was validated by in vitro and in vivo assays. In silico analysis identified 153 compounds from which 87 were selected by data mining of DrugBank database, 22 and 44 were detected by PASS (www.way2drug.com/passonline) and BLAST (http://blast.ncbi.nlm.nih. gov/) alignment, respectively. The majority of identified drugs are used as skin protector, anti-acne, anti-ulcerative (wound healer) or anti-inflammatory and few of them had specific antileishmanial activity. The efficacy as antileishmanial was validated in vitro in 12/23 tested compounds and in all seven compounds that were evaluated in in vivo assays. Notably, this is the first report of antileishmanial activity for adapalene. In conclusion, bioinformatics tools not only can help to reduce time and cost of the drug discovery process but also may increase the chance that candidates identified in silico which have a validated antileishmanial activity by combining different biological properties.

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“…It would enable the researchers to streamline the research more efficiently. Prediction of activity spectra of substances (PASS) is such a tool which can predict the pharmacological properties beforehand and would help in screening pharmacological potential leads for a particular condition [9].…”

Section: Introductionmentioning

confidence: 99%

Prediction of Activity Spectra of Substances Assisted Prediction of Biological Activity Spectra of Potential Anti-Alzheimer’s Phytoconstituents

Anand

Sharma

Khurana

2017

Asian J Pharm Clin Res

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Results: Several phytoconstituents were predicted to have effects better than marketed drugs under some or the other out of the chosen six areas of pharmacological intervention. On the other hand, several new avenues were predicted in which the in vitro and in vivo evaluation of the phytoconstituents can be made on the basis of PASS predicted activities. Conclusion:PASS is an important tool for virtually screening the compounds of interest for the biological activities of interest. This helps the researchers to streamline the research. However, PASS has its own share of limitations amidst a multitude of merits.

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PASS-assisted exploration of new therapeutic potential of natural products

Abstract: The use of drug substances derived from plants, fungi, bacteria, and marine organisms are ''Mother Nature Gift'' for diseases of mankind. Many of these are discovered serendipitously and have a long tradition in medicine.

Cited by 158 publications

References 20 publications

Exploring Novel ALK Inhibitors Using Energy Based Pharmacophore Mapping and High Throughput Virtual Screening

Exploring Novel ALK Inhibitors Using Energy Based Pharmacophore Mapping and High Throughput Virtual Screening

In Silico Screening of Potential Drug with Antileishmanial Activty and Validation of their Activity by in Vitro and in Vivo Studies

Prediction of Activity Spectra of Substances Assisted Prediction of Biological Activity Spectra of Potential Anti-Alzheimer’s Phytoconstituents

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