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    Garlic has been used medicinally since antiquity because of its antimicrobial activity, anticancer activity, antioxidant activity, ability to reduce cardiovascular diseases, improving immune functions, and antidiabetic activities and also in reducing cardiovascular diseases and improving immune functions. Recent studies identify that the wide variety of medicinal functions are attributed to the sulfur compounds present in garlic. Epidemiological observations and laboratory studies in animal models have also showed anticarcinogenic potential of organosulfur compounds of garlic. In this study, in silico analysis of organosulfur compounds is reported using the methods of theoretical chemistry to elucidate the molecular properties of garlic as it is more time and cost efficient, reduces the number of wet experiments, and offers the possibility of replacing some animal tests with suitable in silico models. The analysis of molecular descriptors defined by Lipinski has been done. The solubility of drug in water has been determined as it is of useful importance in the process of drug discovery from molecular design to pharmaceutical formulation and biopharmacy. All toxicities associated with candidate drug have been calculated. P-Glycoprotein expressed in normal tissues as a cause of drug pharmacokinetics and pharmacodynamics has been examined. Drug–plasma protein binding and volume of distribution have also been calculated. To avoid rejection of drugs, it is becoming more important to determine pKa, absorption, polar surface area, and other physiochemical properties associated with a drug, before synthetic work is undertaken. The present in silico study is aimed at examining these compounds of garlic to evaluate its possible efficacy and toxicity under conditions of actual use in humans.

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    Insilico studies of organosulfur-functional active compounds in garlic

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    Garlic has been used medicinally since antiquity because of its antimicrobial activity, anticancer activity, antioxidant activity, ability to reduce cardiovascular diseases, improving immune functions, and antidiabetic activities and also in reducing cardiovascular diseases and improving immune functions. Recent studies identify that the wide variety of medicinal functions are attributed to the sulfur compounds present in garlic. Epidemiological observations and laboratory studies in animal models have also showed anticarcinogenic potential of organosulfur compounds of garlic. In this study, in silico analysis of organosulfur compounds is reported using the methods of theoretical chemistry to elucidate the molecular properties of garlic as it is more time and cost efficient, reduces the number of wet experiments, and offers the possibility of replacing some animal tests with suitable in silico models. The analysis of molecular descriptors defined by Lipinski has been done. The solubility of drug in water has been determined as it is of useful importance in the process of drug discovery from molecular design to pharmaceutical formulation and biopharmacy. All toxicities associated with candidate drug have been calculated. P-Glycoprotein expressed in normal tissues as a cause of drug pharmacokinetics and pharmacodynamics has been examined. Drug–plasma protein binding and volume of distribution have also been calculated. To avoid rejection of drugs, it is becoming more important to determine pKa, absorption, polar surface area, and other physiochemical properties associated with a drug, before synthetic work is undertaken. The present in silico study is aimed at examining these compounds of garlic to evaluate its possible efficacy and toxicity under conditions of actual use in humans.

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    Insilico Studies of Organosulfur-Functional Active Compounds in Garlic

    Uploaded by

    Y.P.Singh
    Garlic has been used medicinally since antiquity because of its antimicrobial activity, anticancer activity, antioxidant activity, ability to reduce cardiovascular diseases, improving immune functions, and antidiabetic activities and also in reducing cardiovascular diseases and improving immune functions. Recent studies identify that the wide variety of medicinal functions are attributed to the sulfur compounds present in garlic. Epidemiological observations and laboratory studies in animal models have also showed anticarcinogenic potential of organosulfur compounds of garlic. In this study, in silico analysis of organosulfur compounds is reported using the methods of theoretical chemistry to elucidate the molecular properties of garlic as it is more time and cost efficient, reduces the number of wet experiments, and offers the possibility of replacing some animal tests with suitable in silico models. The analysis of molecular descriptors defined by Lipinski has been done. The solubility of drug in water has been determined as it is of useful importance in the process of drug discovery from molecular design to pharmaceutical formulation and biopharmacy. All toxicities associated with candidate drug have been calculated. P-Glycoprotein expressed in normal tissues as a cause of drug pharmacokinetics and pharmacodynamics has been examined. Drug–plasma protein binding and volume of distribution have also been calculated. To avoid rejection of drugs, it is becoming more important to determine pKa, absorption, polar surface area, and other physiochemical properties associated with a drug, before synthetic work is undertaken. The present in silico study is aimed at examining these compounds of garlic to evaluate its possible efficacy and toxicity under conditions of actual use in humans.

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    BioFactors, Volume 36, Issue 4, pages 297–311, July/August 2010

    Insilico studies of organosulfur-functional active compounds in garlic


    Yogendra P. Singh, Ram A. Singh

    Keywords:

    garlic; organosulfur compounds; anticancer; antioxidant; nutrition

    Abstract

    Garlic has been used medicinally since antiquity because of its antimicrobial activity, anticancer activity,

    antioxidant activity, ability to reduce cardiovascular diseases, improving immune functions, and antidiabetic

    activities and also in reducing cardiovascular diseases and improving immune functions. Recent studies

    identify that the wide variety of medicinal functions are attributed to the sulfur compounds present in garlic.

    Epidemiological observations and laboratory studies in animal models have also showed anticarcinogenic
    potential of organosulfur compounds of garlic. In this study, in silico analysis of organosulfur compounds is

    reported using the methods of theoretical chemistry to elucidate the molecular properties of garlic as it is

    more time and cost efficient, reduces the number of wet experiments, and offers the possibility of replacing
    some animal tests with suitable in silico models. The analysis of molecular descriptors defined by Lipinski

    has been done. The solubility of drug in water has been determined as it is of useful importance in the

    process of drug discovery from molecular design to pharmaceutical formulation and biopharmacy. All

    toxicities associated with candidate drug have been calculated. P-Glycoprotein expressed in normal tissues

    as a cause of drug pharmacokinetics and pharmacodynamics has been examined. Drug–plasma protein

    binding and volume of distribution have also been calculated. To avoid rejection of drugs, it is becoming
    more important to determine pKa, absorption, polar surface area, and other physiochemical properties

    associated with a drug, before synthetic work is undertaken. The present in silico study is aimed at

    examining these compounds of garlic to evaluate its possible efficacy and toxicity under conditions of actual

    use in humans.

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