In silico Identification of potential 5α–reductase inhibitors for prostatic diseases: QSAR modelling, molecular docking, and pre ADME predictions

  title={In silico Identification of potential 5$\alpha$–reductase inhibitors for prostatic diseases: QSAR modelling, molecular docking, and pre ADME predictions},
  author={N. Dhingra and Akanksha and V. Mehta and Richa Dhingra and Monika},
Steroids assume an essential part in a several processes, ranging from the differentiation, growth, development, physiological and regenerative functions in the human body,1 because of their ability to cross membrane easily.2 Steroids as well as their derivatives have the potential to be developed as drugs for the treatment of a large number of diseases including cardiovascular, autoimmune diseases, brain tumours, breast cancer, osteoarthritis, prostate cancer etc.3‒6 The promise of using… Expand


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Results indicated that the triazole derivatives, which have a hydroxyl or acetoxy group at C-3, could have an anticancer effect, whereas the derivatives with a alicyclic ester group atC-3 do not show biological activity. Expand
An overview on 5α-reductase inhibitors
A number of classes of non-steroidal inhibitors of 5alpha-reductase have also been synthesized generally by removing one or more rings from the azasteroidal structure or by an early non-stersoidal lead (ONO-3805) (261). Expand
Auspicious role of the steroidal heterocyclic derivatives as a platform for anti-cancer drugs.
The present review is a concise report on steroidal heterocyclic derivatives with 5 membered rings or six-membered rings having interesting therapeutic potential as enzyme inhibitors and cytotoxic drugs to be used as candidates for anti-cancer drug development. Expand
Androgen Regulation of 5α-Reductase Isoenzymes in Prostate Cancer: Implications for Prostate Cancer Prevention
It is found that androgen regulates the mRNA level of 5α-reductase isoenzymes in a cell type–specific manner, that regulation occurs at the transcriptional level, and that AR is necessary for this regulation. Expand
Effect of dehydroepiandrosterone derivatives on the activity of 5α-reductase isoenzymes and on cancer cell line PC-3.
The overall data indicated that these steroidal molecules, having an aromatic ester moiety at C-3 (4f-h), could have anticancer properties. Expand
Benign prostatic hyperplasia: an insight into current investigational medical therapies
With the initial success of upcoming targets, the unmet need to develop an efficacious and relatively safe therapeutic modality is discussed and their long-term safety and efficacy needs to be evaluated in large-scale clinical trials. Expand
Novel 5α‐steroid reductase (SRD5A3, type‐3) is overexpressed in hormone‐refractory prostate cancer
Findings indicate that a novel type 3 5α‐steroid reductase, SRD5A3, is associated with DHT production and maintenance of androgen–androgen receptor‐pathway activation in HRPC cells, and that this enzymatic activity should be a promising molecular target for prostate cancer therapy. Expand
Overview of steroidogenic enzymes in the pathway from cholesterol to active steroid hormones.
This review presents a detailed description of the enzymes involved in the biosynthesis of active steroid hormones, with emphasis on the human and mouse enzymes and their expression in gonads, adrenal glands, and placenta. Expand
Species Differences in Prostatic Steroid 5α-Reductases of Rat, Dog, and Human
The conversion of testosterone to 5a-dihydrotestosterone by prostate particulates from rats, dogs, and humans was investigated, and significant species differences were found with their pH profiles,Expand
Computational Analysis of Physicochemical, Pharmacokinetic and Toxicological Properties of Deoxyhypusine Synthase Inhibitors with Antimalarial Activity
15 most active inhibitors of deoxyhypusine synthase target are investigated in order to trace a pattern of physicochemical, pharmacokinetic and toxicological properties of the inhibitors for this enzyme and three new inhibitors are proposed, being able to reach less adverse effects related to the central nervous system depending of administered dose. Expand