Integrated Computational Approaches for Inhibiting Sex Hormone-Binding Globulin in Male Infertility by Screening Potent Phytochemicals

Male infertility is significantly influenced by the plasma-protein sex hormone-binding globulin (SHBG). Male infertility, erectile dysfunction, prostate cancer, and several other male reproductive system diseases are all caused by reduced testosterone bioavailability due to its binding to SHBG. In t...

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Bibliographic Details
Published in:	Life (Basel, Switzerland) Vol. 13; no. 2; p. 476
Main Authors:	Biswas, Suvro, Mita, Mohasana Akter, Afrose, Shamima, Hasan, Md Robiul, Islam, Md Tarikul, Rahman, Md Ashiqur, Ara, Mst Jasmin, Chowdhury, Md Bakhtiar Abid, Meem, Habibatun Naher, Mamunuzzaman, Md, Ahammad, Tanvir, Ashik, Istiaq Uddin, Ibrahim, Munjed M, Imam, Mohammad Tarique, Hossain, Mohammad Akbar, Saleh, Md Abu
Format:	Journal Article
Language:	English
Published:	Switzerland MDPI AG 01-02-2023 MDPI
Subjects:	ADMET (absorption, distribution, metabolism, excretion, and toxicity) Affinity Anastrozole Androgens Binding Binding sites Bioavailability Care and treatment Combinatorial analysis Computer applications Coronaviruses Diabetes Diagnosis Drug development Erectile dysfunction Estrogens Globulin Globulins Health aspects Hormones Hormones, Sex Hydrogen bonding Hydrogen bonds Infertility Infertility, Male Inhibitors Ligands Literature reviews male infertility Males Metabolism Molecular docking Molecular dynamics Pharmacokinetics Pharmacology Physiology Phytochemicals Plasma Polypeptides Prostate cancer Proteins Reproductive system Screening Severe acute respiratory syndrome coronavirus 2 Sex hormones SHBG Simulation Sperm Spermatogenesis Steroids Testosterone Saudi Arabia ADMET (absorption, distribution, metabolism, excretion, and toxicity) phytochemicals molecular docking SHBG molecular dynamics male infertility
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Summary:	Male infertility is significantly influenced by the plasma-protein sex hormone-binding globulin (SHBG). Male infertility, erectile dysfunction, prostate cancer, and several other male reproductive system diseases are all caused by reduced testosterone bioavailability due to its binding to SHBG. In this study, we have identified 345 phytochemicals from 200 literature reviews that potentially inhibit severe acute respiratory syndrome coronavirus 2. Only a few studies have been done using the SARS-CoV-2 inhibitors to identify the SHBG inhibitor, which is thought to be the main protein responsible for male infertility. In virtual-screening and molecular-docking experiments, cryptomisrine, dorsilurin E, and isoiguesterin were identified as potential SHBG inhibitors with binding affinities of -9.2, -9.0, and -8.8 kcal/mol, respectively. They were also found to have higher binding affinities than the control drug anastrozole (-7.0 kcal/mol). In addition to favorable pharmacological properties, these top three phytochemicals showed no adverse effects in pharmacokinetic evaluations. Several molecular dynamics simulation profiles' root-mean-square deviation, radius of gyration, root-mean-square fluctuation, hydrogen bonds, and solvent-accessible surface area supported the top three protein-ligand complexes' better firmness and stability than the control drug throughout the 100 ns simulation period. These combinatorial drug-design approaches indicate that these three phytochemicals could be developed as potential drugs to treat male infertility.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	2075-1729 2075-1729
DOI:	10.3390/life13020476